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aflow_aflowrc.cpp
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1
2#include "aflow_aflowrc.h"
3
4#include <cstddef>
5#include <deque>
6#include <fstream>
7#include <iostream>
8#include <istream>
9#include <ostream>
10#include <sstream>
11#include <string>
12#include <vector>
13
14#include "AUROSTD/aurostd.h"
15#include "AUROSTD/aurostd_xfile.h"
16
17#include "aflow_init.h" // NOLINT // ST: Needed for stuff behind aflow_aflowrc.h macros. We can't put aflow_init.h in it due to cyclic include problems.
18#include "aflow_xhost.h"
19#include "flow/aflow_pflow.h"
20
21using std::endl;
22using std::ifstream;
23using std::istream;
24using std::ofstream;
25using std::ostream;
26using std::ostringstream;
27using std::string;
28using std::stringstream;
29using std::vector;
30
31// ***************************************************************************
32// aflowrc::load_default
33// ***************************************************************************
34namespace aflowrc {
35 bool load_default(string schema, string schema_default) {
36 bool found = false;
37 string aus;
38 string string_to_add = schema_default;
39 vector<string> tokens;
40 for (size_t i = 0; i < XHOST.vaflowrc.size() && !found; i++) {
41 aurostd::string2tokens(XHOST.vaflowrc.at(i), tokens, "=");
42 if (!tokens.empty() && !found) {
43 if (aurostd::RemoveWhiteSpaces(tokens.at(0)) == schema && !found) {
44 // CO20181226 - it is possible to have '=' inside value: MPI_START_DEFAULT="export OMP_NUM_THREADS=1"
45 // treat tokens[0] as special
46 tokens.erase(tokens.begin()); // remove key
47 found = true;
48 aus = aurostd::RemoveWhiteSpacesFromTheBack(aurostd::joinWDelimiter(tokens, "=")); // CO20180705 - if there are spaces between ="" and //, then the value is set to the spaces (not an empty string!) //CO20181226 - join again by '='
49 aurostd::string2tokens(aus, tokens, "\""); // if(tokens.size()>0) cerr << tokens.at(0) << endl;
50 if (!tokens.empty()) {
51 string_to_add = tokens.at(0);
52 }
53 }
54 }
55 }
56 // fix ~/ with XHOST.user
57 if (aurostd::substring2bool(string_to_add, "~/")) {
58 aurostd::StringSubst(string_to_add, "~/", XHOST.home + "/");
59 }
60 XHOST.adefault.push_attached(schema, string_to_add); // add what is present or the default if not present
61 return found;
62 }
63 template <class utype> bool load_default(string schema, utype schema_default) {
64 const bool found = XHOST.adefault.args2addattachedscheme(XHOST.vaflowrc, schema, string(schema + "="), ""); // add what is present
65 if (!found) {
66 XHOST.adefault.push_attached(schema, aurostd::utype2string<utype>(schema_default)); // add default if not present
67 }
68 return found;
69 }
70} // namespace aflowrc
71
72// ***************************************************************************
73// aflowrc::is_available
74// ***************************************************************************
75namespace aflowrc {
76 bool is_available(std::ostream& oss, bool AFLOWRC_VERBOSE) {
77 const bool LDEBUG = (false || XHOST.DEBUG || AFLOWRC_VERBOSE);
78 bool aflowrc_local = false;
79 bool aflowrc_global = false;
80 if (LDEBUG) {
81 oss << __AFLOW_FUNC__ << " BEGIN" << endl;
82 }
83 if (LDEBUG) {
84 oss << __AFLOW_FUNC__ << " XHOST.home=" << XHOST.home << endl;
85 }
86 // TESTING LOCAL OR USER BASED
87 if (XHOST.aflowrc_filename.empty()) {
88 XHOST.aflowrc_filename = AFLOWRC_FILENAME_LOCAL;
89 }
90 aflowrc_local = aurostd::FileExist(AFLOWRC_FILENAME_LOCAL);
91 aflowrc_global = aurostd::FileExist(AFLOWRC_FILENAME_GLOBAL);
92
93 // LOCAL=true && GLOBAL=true => take LOCAL
94 if (aflowrc_local && aflowrc_global) {
95 if (LDEBUG) {
96 oss << __AFLOW_FUNC__ << " LOCAL=true && GLOBAL=true => LOCAL " << endl;
97 }
98 XHOST.aflowrc_filename = AFLOWRC_FILENAME_LOCAL;
99 if (LDEBUG) {
100 oss << __AFLOW_FUNC__ << " XHOST.aflowrc_filename=" << XHOST.aflowrc_filename << endl;
101 }
102 if (LDEBUG) {
103 oss << __AFLOW_FUNC__ << " END" << endl;
104 }
105 return true;
106 }
107 // LOCAL=true && GLOBAL=false => take LOCAL
108 if (aflowrc_local && !aflowrc_global) {
109 if (LDEBUG) {
110 oss << __AFLOW_FUNC__ << " LOCAL=true && GLOBAL=false => LOCAL " << endl;
111 }
112 XHOST.aflowrc_filename = AFLOWRC_FILENAME_LOCAL;
113 if (LDEBUG) {
114 oss << __AFLOW_FUNC__ << " XHOST.aflowrc_filename=" << XHOST.aflowrc_filename << endl;
115 }
116 if (LDEBUG) {
117 oss << __AFLOW_FUNC__ << " END" << endl;
118 }
119 return true;
120 }
121 // LOCAL=false && GLOBAL=true => take GLOBAL
122 if (!aflowrc_local && aflowrc_global) {
123 if (LDEBUG) {
124 oss << __AFLOW_FUNC__ << " LOCAL=false && GLOBAL=true => GLOBAL " << endl;
125 }
126 XHOST.aflowrc_filename = AFLOWRC_FILENAME_GLOBAL;
127 if (LDEBUG) {
128 oss << __AFLOW_FUNC__ << " XHOST.aflowrc_filename=" << XHOST.aflowrc_filename << endl;
129 }
130 if (LDEBUG) {
131 oss << __AFLOW_FUNC__ << " END" << endl;
132 }
133 return true;
134 }
135 // LOCAL=false && GLOBAL=false => take NOTHING AND REWRITE
136 if (!aflowrc_local && !aflowrc_global) {
137 if (LDEBUG) {
138 oss << __AFLOW_FUNC__ << " LOCAL=false && GLOBAL=false => NOTHING " << endl;
139 }
140 XHOST.aflowrc_filename = AFLOWRC_FILENAME_LOCAL; // because it is going to write it
141 if (LDEBUG) {
142 oss << __AFLOW_FUNC__ << " XHOST.aflowrc_filename=" << XHOST.aflowrc_filename << endl;
143 }
144 if (LDEBUG) {
145 oss << __AFLOW_FUNC__ << " END" << endl;
146 }
147 return false;
148 }
149
150 if (LDEBUG) {
151 oss << __AFLOW_FUNC__ << " END" << endl;
152 }
153 return false;
154 }
155} // namespace aflowrc
156
157// ***************************************************************************
158// aflowrc::read
159// ***************************************************************************
160namespace aflowrc {
161 bool read(std::ostream& oss, bool AFLOWRC_VERBOSE) {
162 const bool LDEBUG = (false || XHOST.DEBUG || AFLOWRC_VERBOSE);
163 stringstream message; // CO20200404
164 if (LDEBUG) {
165 oss << __AFLOW_FUNC__ << " BEGIN" << endl;
166 }
167 if (LDEBUG) {
168 oss << __AFLOW_FUNC__ << " XHOST.home=" << XHOST.home << endl;
169 }
170 if (XHOST.aflowrc_filename.empty()) {
171 XHOST.aflowrc_filename = AFLOWRC_FILENAME_LOCAL;
172 }
173 if (LDEBUG) {
174 oss << __AFLOW_FUNC__ << " XHOST.aflowrc_filename=" << XHOST.aflowrc_filename << endl;
175 }
176
177 if (!aflowrc::is_available(oss, AFLOWRC_VERBOSE)) {
178 if (!XHOST.vflag_control.flag("WWW")) { // CO20200404 - new web flag
179 if (!(aurostd::substring2bool(XHOST.aflowrc_filename, "/mnt/MAIN") || aurostd::substring2bool(XHOST.aflowrc_filename, "/mnt/uMAIN"))) { // CO20200404 - patching for new disk
180 message << XHOST.aflowrc_filename << " not found, loading DEFAULT values";
181 pflow::logger(__AFLOW_FILE__, __AFLOW_FUNC__, message, std::cerr, _LOGGER_MESSAGE_); // CO20200404 - LEAVE std::cerr here, FR needs this for web
182 }
183 }
184 }
185
186 aurostd::file2string(XHOST.aflowrc_filename, XHOST.aflowrc_content);
187 // oss << "BEGIN" << endl << XHOST.aflowrc_content << "END" << endl;
188 // XHOST.aflowrc_content=aurostd::RemoveComments(XHOST.aflowrc_content); // NOW Clean XHOST.aflowrc_content
189 // XHOST.aflowrc_content=aurostd::RemoveWhiteSpaces(XHOST.aflowrc_content); // NOW Clean XHOST.aflowrc_content
190 XHOST.aflowrc_content = aurostd::RemoveComments(XHOST.aflowrc_content); // NOW Clean XHOST.aflowrc_content
191 // oss << "BEGIN" << endl << XHOST.aflowrc_content << "END" << endl;
192 aurostd::string2vectorstring(XHOST.aflowrc_content, XHOST.vaflowrc); // vectorize
193
194 // DEFAULT DEFINITIONS
195 aflowrc::load_default("DEFAULT_KZIP_BIN", AFLOWRC_DEFAULT_KZIP_BIN);
196 aflowrc::load_default("DEFAULT_KZIP_EXT", AFLOWRC_DEFAULT_KZIP_EXT);
197 aflowrc::load_default("DEFAULT_TMPFS_DIRECTORIES", AFLOWRC_DEFAULT_TMPFS_DIRECTORIES);
198
199 // HE20220218 START
200 aflowrc::load_default("DEFAULT_ENTRY_LOADER_ALLOY_DB_FILE", AFLOWRC_DEFAULT_ENTRY_LOADER_ALLOY_DB_FILE);
201 aflowrc::load_default("DEFAULT_ENTRY_LOADER_AFLUX_SERVER", AFLOWRC_DEFAULT_ENTRY_LOADER_AFLUX_SERVER);
202 aflowrc::load_default("DEFAULT_ENTRY_LOADER_AFLUX_PATH", AFLOWRC_DEFAULT_ENTRY_LOADER_AFLUX_PATH);
203 aflowrc::load_default("DEFAULT_ENTRY_LOADER_RESTAPI_SERVER", AFLOWRC_DEFAULT_ENTRY_LOADER_RESTAPI_SERVER);
204 aflowrc::load_default("DEFAULT_ENTRY_LOADER_RESTAPI_PATH", AFLOWRC_DEFAULT_ENTRY_LOADER_RESTAPI_PATH);
205 aflowrc::load_default("DEFAULT_ENTRY_LOADER_FS_PATH", AFLOWRC_DEFAULT_ENTRY_LOADER_FS_PATH);
206 // HE20220218 STOP
207
208 // ME20191001 START
209 // AFLOW database files
210 aflowrc::load_default("DEFAULT_AFLOW_DB_FILE", AFLOWRC_DEFAULT_AFLOW_DB_FILE);
211 aflowrc::load_default("DEFAULT_AFLOW_DB_STATS_FILE", AFLOWRC_DEFAULT_AFLOW_DB_STATS_FILE);
212 aflowrc::load_default("DEFAULT_AFLOW_DB_DATA_PATH", AFLOWRC_DEFAULT_AFLOW_DB_DATA_PATH);
213 aflowrc::load_default("DEFAULT_AFLOW_DB_LOCK_FILE", AFLOWRC_DEFAULT_AFLOW_DB_LOCK_FILE);
214 aflowrc::load_default("DEFAULT_AFLOW_DB_STALE_THRESHOLD", AFLOWRC_DEFAULT_AFLOW_DB_STALE_THRESHOLD);
215 // ME20191001 END
216 // FILENAMES FOR AFLOW.ORG ANALYSIS
217 aflowrc::load_default("DEFAULT_FILE_AFLOWLIB_ENTRY_OUT", AFLOWRC_DEFAULT_FILE_AFLOWLIB_ENTRY_OUT);
218 aflowrc::load_default("DEFAULT_FILE_AFLOWLIB_ENTRY_JSON", AFLOWRC_DEFAULT_FILE_AFLOWLIB_ENTRY_JSON);
219 aflowrc::load_default("DEFAULT_FILE_EDATA_ORIG_OUT", AFLOWRC_DEFAULT_FILE_EDATA_ORIG_OUT);
220 aflowrc::load_default("DEFAULT_FILE_EDATA_RELAX_OUT", AFLOWRC_DEFAULT_FILE_EDATA_RELAX_OUT);
221 aflowrc::load_default("DEFAULT_FILE_EDATA_BANDS_OUT", AFLOWRC_DEFAULT_FILE_EDATA_BANDS_OUT);
222 aflowrc::load_default("DEFAULT_FILE_DATA_ORIG_OUT", AFLOWRC_DEFAULT_FILE_DATA_ORIG_OUT);
223 aflowrc::load_default("DEFAULT_FILE_DATA_RELAX_OUT", AFLOWRC_DEFAULT_FILE_DATA_RELAX_OUT);
224 aflowrc::load_default("DEFAULT_FILE_DATA_BANDS_OUT", AFLOWRC_DEFAULT_FILE_DATA_BANDS_OUT);
225 aflowrc::load_default("DEFAULT_FILE_EDATA_ORIG_JSON", AFLOWRC_DEFAULT_FILE_EDATA_ORIG_JSON);
226 aflowrc::load_default("DEFAULT_FILE_EDATA_RELAX_JSON", AFLOWRC_DEFAULT_FILE_EDATA_RELAX_JSON);
227 aflowrc::load_default("DEFAULT_FILE_EDATA_BANDS_JSON", AFLOWRC_DEFAULT_FILE_EDATA_BANDS_JSON);
228 aflowrc::load_default("DEFAULT_FILE_DATA_ORIG_JSON", AFLOWRC_DEFAULT_FILE_DATA_ORIG_JSON);
229 aflowrc::load_default("DEFAULT_FILE_DATA_RELAX_JSON", AFLOWRC_DEFAULT_FILE_DATA_RELAX_JSON);
230 aflowrc::load_default("DEFAULT_FILE_DATA_BANDS_JSON", AFLOWRC_DEFAULT_FILE_DATA_BANDS_JSON);
231 aflowrc::load_default("DEFAULT_FILE_TIME_OUT", AFLOWRC_DEFAULT_FILE_TIME_OUT);
232 aflowrc::load_default("DEFAULT_FILE_SPACEGROUP1_OUT", AFLOWRC_DEFAULT_FILE_SPACEGROUP1_OUT);
233 aflowrc::load_default("DEFAULT_FILE_SPACEGROUP2_OUT", AFLOWRC_DEFAULT_FILE_SPACEGROUP2_OUT);
234 aflowrc::load_default("DEFAULT_FILE_VOLDISTPARAMS_OUT", AFLOWRC_DEFAULT_FILE_VOLDISTPARAMS_OUT);
235 aflowrc::load_default("DEFAULT_FILE_VOLDISTEVOLUTION_OUT", AFLOWRC_DEFAULT_FILE_VOLDISTEVOLUTION_OUT);
236
237 // FILENAMES FOR AFLOW OPERATION
238 aflowrc::load_default("DEFAULT_AFLOW_PSEUDOPOTENTIAL_AUID_OUT", AFLOWRC_DEFAULT_AFLOW_PSEUDOPOTENTIAL_AUID_OUT);
239 aflowrc::load_default("DEFAULT_AFLOW_PRESCRIPT_OUT", AFLOWRC_DEFAULT_AFLOW_PRESCRIPT_OUT);
240 aflowrc::load_default("DEFAULT_AFLOW_PRESCRIPT_COMMAND", AFLOWRC_DEFAULT_AFLOW_PRESCRIPT_COMMAND);
241 aflowrc::load_default("DEFAULT_AFLOW_POSTSCRIPT_OUT", AFLOWRC_DEFAULT_AFLOW_POSTSCRIPT_OUT);
242 aflowrc::load_default("DEFAULT_AFLOW_POSTSCRIPT_COMMAND", AFLOWRC_DEFAULT_AFLOW_POSTSCRIPT_COMMAND);
243 aflowrc::load_default("DEFAULT_AFLOW_PGROUP_OUT", AFLOWRC_DEFAULT_AFLOW_PGROUP_OUT);
244 aflowrc::load_default("DEFAULT_AFLOW_PGROUP_JSON", AFLOWRC_DEFAULT_AFLOW_PGROUP_JSON);
245 aflowrc::load_default("DEFAULT_AFLOW_PGROUP_XTAL_OUT", AFLOWRC_DEFAULT_AFLOW_PGROUP_XTAL_OUT);
246 aflowrc::load_default("DEFAULT_AFLOW_PGROUP_XTAL_JSON", AFLOWRC_DEFAULT_AFLOW_PGROUP_XTAL_JSON);
247 aflowrc::load_default("DEFAULT_AFLOW_PGROUPK_PATTERSON_OUT", AFLOWRC_DEFAULT_AFLOW_PGROUPK_PATTERSON_OUT); // DX20200129
248 aflowrc::load_default("DEFAULT_AFLOW_PGROUPK_PATTERSON_JSON", AFLOWRC_DEFAULT_AFLOW_PGROUPK_PATTERSON_JSON); // DX20200129
249 aflowrc::load_default("DEFAULT_AFLOW_PGROUPK_OUT", AFLOWRC_DEFAULT_AFLOW_PGROUPK_OUT);
250 aflowrc::load_default("DEFAULT_AFLOW_PGROUPK_JSON", AFLOWRC_DEFAULT_AFLOW_PGROUPK_JSON);
251 aflowrc::load_default("DEFAULT_AFLOW_PGROUPK_XTAL_OUT", AFLOWRC_DEFAULT_AFLOW_PGROUPK_XTAL_OUT);
252 aflowrc::load_default("DEFAULT_AFLOW_PGROUPK_XTAL_JSON", AFLOWRC_DEFAULT_AFLOW_PGROUPK_XTAL_JSON);
253 aflowrc::load_default("DEFAULT_AFLOW_FGROUP_OUT", AFLOWRC_DEFAULT_AFLOW_FGROUP_OUT);
254 aflowrc::load_default("DEFAULT_AFLOW_FGROUP_JSON", AFLOWRC_DEFAULT_AFLOW_FGROUP_JSON);
255 aflowrc::load_default("DEFAULT_AFLOW_SGROUP_OUT", AFLOWRC_DEFAULT_AFLOW_SGROUP_OUT);
256 aflowrc::load_default("DEFAULT_AFLOW_SGROUP_JSON", AFLOWRC_DEFAULT_AFLOW_SGROUP_JSON);
257 aflowrc::load_default("DEFAULT_AFLOW_AGROUP_OUT", AFLOWRC_DEFAULT_AFLOW_AGROUP_OUT);
258 aflowrc::load_default("DEFAULT_AFLOW_AGROUP_JSON", AFLOWRC_DEFAULT_AFLOW_AGROUP_JSON);
259 aflowrc::load_default("DEFAULT_AFLOW_IATOMS_OUT", AFLOWRC_DEFAULT_AFLOW_IATOMS_OUT);
260 aflowrc::load_default("DEFAULT_AFLOW_IATOMS_JSON", AFLOWRC_DEFAULT_AFLOW_IATOMS_JSON);
261 aflowrc::load_default("DEFAULT_AFLOW_ICAGES_OUT", AFLOWRC_DEFAULT_AFLOW_ICAGES_OUT);
262 aflowrc::load_default("DEFAULT_AFLOW_SURFACE_OUT", AFLOWRC_DEFAULT_AFLOW_SURFACE_OUT);
263 aflowrc::load_default("DEFAULT_AFLOW_QMVASP_OUT", AFLOWRC_DEFAULT_AFLOW_QMVASP_OUT);
264 aflowrc::load_default("DEFAULT_AFLOW_ERVASP_OUT", AFLOWRC_DEFAULT_AFLOW_ERVASP_OUT);
265 aflowrc::load_default("DEFAULT_AFLOW_IMMISCIBILITY_OUT", AFLOWRC_DEFAULT_AFLOW_IMMISCIBILITY_OUT);
266 aflowrc::load_default("DEFAULT_AFLOW_MEMORY_OUT", AFLOWRC_DEFAULT_AFLOW_MEMORY_OUT);
267 aflowrc::load_default("DEFAULT_AFLOW_FROZSL_INPUT_OUT", AFLOWRC_DEFAULT_AFLOW_FROZSL_INPUT_OUT);
268 aflowrc::load_default("DEFAULT_AFLOW_FROZSL_POSCAR_OUT", AFLOWRC_DEFAULT_AFLOW_FROZSL_POSCAR_OUT);
269 aflowrc::load_default("DEFAULT_AFLOW_FROZSL_MODES_OUT", AFLOWRC_DEFAULT_AFLOW_FROZSL_MODES_OUT);
270 aflowrc::load_default("DEFAULT_AFLOW_FROZSL_EIGEN_OUT", AFLOWRC_DEFAULT_AFLOW_FROZSL_EIGEN_OUT);
271 aflowrc::load_default("DEFAULT_AFLOW_END_OUT", AFLOWRC_DEFAULT_AFLOW_END_OUT);
272 aflowrc::load_default("DEFAULT_AFLOW_PLASMONICS_FILE", AFLOWRC_DEFAULT_AFLOW_PLASMONICS_FILE);
273
274 // DEFAULT GENERIC MPI
275 aflowrc::load_default("MPI_START_DEFAULT", AFLOWRC_MPI_START_DEFAULT);
276 aflowrc::load_default("MPI_STOP_DEFAULT", AFLOWRC_MPI_STOP_DEFAULT);
277 aflowrc::load_default("MPI_COMMAND_DEFAULT", AFLOWRC_MPI_COMMAND_DEFAULT);
278 aflowrc::load_default("MPI_NCPUS_DEFAULT", AFLOWRC_MPI_NCPUS_DEFAULT);
279 aflowrc::load_default("MPI_NCPUS_MAX", AFLOWRC_MPI_NCPUS_MAX);
280
281 // BINARY VASP
282 aflowrc::load_default("DEFAULT_VASP_GAMMA_BIN", AFLOWRC_DEFAULT_VASP_GAMMA_BIN);
283 aflowrc::load_default("DEFAULT_VASP_GAMMA_MPI_BIN", AFLOWRC_DEFAULT_VASP_GAMMA_MPI_BIN);
284 aflowrc::load_default("DEFAULT_VASP_BIN", AFLOWRC_DEFAULT_VASP_BIN);
285 aflowrc::load_default("DEFAULT_VASP_MPI_BIN", AFLOWRC_DEFAULT_VASP_MPI_BIN);
286 aflowrc::load_default("DEFAULT_VASP5_BIN", AFLOWRC_DEFAULT_VASP5_BIN);
287 aflowrc::load_default("DEFAULT_VASP5_MPI_BIN", AFLOWRC_DEFAULT_VASP5_MPI_BIN);
288 // BINARY AIMS
289 aflowrc::load_default("DEFAULT_AIMS_BIN", AFLOWRC_DEFAULT_AIMS_BIN);
290
291 // POTCARS
292 aflowrc::load_default("DEFAULT_VASP_POTCAR_DIRECTORIES", AFLOWRC_DEFAULT_VASP_POTCAR_DIRECTORIES);
293 aflowrc::load_default("DEFAULT_VASP_POTCAR_DATE", AFLOWRC_DEFAULT_VASP_POTCAR_DATE);
294 aflowrc::load_default("DEFAULT_VASP_POTCAR_SUFFIX", AFLOWRC_DEFAULT_VASP_POTCAR_SUFFIX);
295 aflowrc::load_default("DEFAULT_VASP_POTCAR_DATE_POT_LDA", AFLOWRC_DEFAULT_VASP_POTCAR_DATE_POT_LDA);
296 aflowrc::load_default("DEFAULT_VASP_POTCAR_DATE_POT_GGA", AFLOWRC_DEFAULT_VASP_POTCAR_DATE_POT_GGA);
297 aflowrc::load_default("DEFAULT_VASP_POTCAR_DIR_POT_LDA", AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POT_LDA);
298 aflowrc::load_default("DEFAULT_VASP_POTCAR_DIR_POT_GGA", AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POT_GGA);
299 aflowrc::load_default("DEFAULT_VASP_POTCAR_DIR_POT_PBE", AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POT_PBE);
300 aflowrc::load_default("DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA", AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA);
301 aflowrc::load_default("DEFAULT_VASP_POTCAR_DIR_POTPAW_GGA", AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_GGA);
302 aflowrc::load_default("DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE", AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE);
303 aflowrc::load_default("DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA_KIN", AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA_KIN);
304 aflowrc::load_default("DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE_KIN", AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE_KIN);
305
306 // DEFAULT KPOINTS/DOS
307 aflowrc::load_default("DEFAULT_BANDS_GRID", AFLOWRC_DEFAULT_BANDS_GRID);
308 aflowrc::load_default("DEFAULT_BANDS_LATTICE", AFLOWRC_DEFAULT_BANDS_LATTICE);
309 aflowrc::load_default("DEFAULT_KSCHEME", AFLOWRC_DEFAULT_KSCHEME);
310 aflowrc::load_default("DEFAULT_KPPRA", AFLOWRC_DEFAULT_KPPRA);
311 aflowrc::load_default("DEFAULT_STATIC_KSCHEME", AFLOWRC_DEFAULT_STATIC_KSCHEME);
312 aflowrc::load_default("DEFAULT_KPPRA_STATIC", AFLOWRC_DEFAULT_KPPRA_STATIC);
313 aflowrc::load_default("DEFAULT_KPPRA_ICSD", AFLOWRC_DEFAULT_KPPRA_ICSD);
314 aflowrc::load_default("DEFAULT_UNARY_BANDS_GRID", AFLOWRC_DEFAULT_UNARY_BANDS_GRID);
315 aflowrc::load_default("DEFAULT_UNARY_KPPRA", AFLOWRC_DEFAULT_UNARY_KPPRA);
316 aflowrc::load_default("DEFAULT_UNARY_KPPRA_STATIC", AFLOWRC_DEFAULT_UNARY_KPPRA_STATIC);
317 aflowrc::load_default("DEFAULT_UNARY_KPPRA_DIELECTRIC", AFLOWRC_DEFAULT_UNARY_KPPRA_DIELECTRIC);
318 aflowrc::load_default("DEFAULT_PHONONS_KSCHEME", AFLOWRC_DEFAULT_PHONONS_KSCHEME);
319 aflowrc::load_default("DEFAULT_PHONONS_KPPRA", AFLOWRC_DEFAULT_PHONONS_KPPRA);
320 aflowrc::load_default("DEFAULT_DIELECTRIC_KSCHEME", AFLOWRC_DEFAULT_DIELECTRIC_KSCHEME);
321 aflowrc::load_default("DEFAULT_KPPRA_DIELECTRIC", AFLOWRC_DEFAULT_KPPRA_DIELECTRIC);
322 aflowrc::load_default("DEFAULT_DOS_EMIN", AFLOWRC_DEFAULT_DOS_EMIN);
323 aflowrc::load_default("DEFAULT_DOS_EMAX", AFLOWRC_DEFAULT_DOS_EMAX);
324 aflowrc::load_default("DEFAULT_DOS_SCALE", AFLOWRC_DEFAULT_DOS_SCALE);
325
326 // PRECISION
327 aflowrc::load_default("DEFAULT_VASP_PREC_ENMAX_LOW", AFLOWRC_DEFAULT_VASP_PREC_ENMAX_LOW);
328 aflowrc::load_default("DEFAULT_VASP_PREC_ENMAX_MEDIUM", AFLOWRC_DEFAULT_VASP_PREC_ENMAX_MEDIUM);
329 aflowrc::load_default("DEFAULT_VASP_PREC_ENMAX_NORMAL", AFLOWRC_DEFAULT_VASP_PREC_ENMAX_NORMAL);
330 aflowrc::load_default("DEFAULT_VASP_PREC_ENMAX_HIGH", AFLOWRC_DEFAULT_VASP_PREC_ENMAX_HIGH);
331 aflowrc::load_default("DEFAULT_VASP_PREC_ENMAX_ACCURATE", AFLOWRC_DEFAULT_VASP_PREC_ENMAX_ACCURATE);
332 aflowrc::load_default("DEFAULT_VASP_ENMAX_MINIMUM", AFLOWRC_DEFAULT_VASP_ENMAX_MINIMUM);
333 aflowrc::load_default("DEFAULT_VASP_SPIN_REMOVE_CUTOFF", AFLOWRC_DEFAULT_VASP_SPIN_REMOVE_CUTOFF);
334 aflowrc::load_default("DEFAULT_VASP_PREC_POTIM", AFLOWRC_DEFAULT_VASP_PREC_POTIM);
335 aflowrc::load_default("DEFAULT_VASP_PREC_EDIFFG", AFLOWRC_DEFAULT_VASP_PREC_EDIFFG);
336
337 // OPTIONS
338 aflowrc::load_default("DEFAULT_VASP_OUT", AFLOWRC_DEFAULT_VASP_OUT);
339 aflowrc::load_default("DEFAULT_VASP_EXTERNAL_INCAR", AFLOWRC_DEFAULT_VASP_EXTERNAL_INCAR);
340 aflowrc::load_default("DEFAULT_VASP_EXTERNAL_POSCAR", AFLOWRC_DEFAULT_VASP_EXTERNAL_POSCAR);
341 aflowrc::load_default("DEFAULT_VASP_EXTERNAL_POTCAR", AFLOWRC_DEFAULT_VASP_EXTERNAL_POTCAR);
342 aflowrc::load_default("DEFAULT_VASP_EXTERNAL_KPOINTS", AFLOWRC_DEFAULT_VASP_EXTERNAL_KPOINTS);
343 aflowrc::load_default("DEFAULT_AIMS_EXTERNAL_CONTROL", AFLOWRC_DEFAULT_AIMS_EXTERNAL_CONTROL);
344 aflowrc::load_default("DEFAULT_AIMS_EXTERNAL_GEOM", AFLOWRC_DEFAULT_AIMS_EXTERNAL_GEOM);
345 aflowrc::load_default("DEFAULT_VASP_PSEUDOPOTENTIAL_TYPE", AFLOWRC_DEFAULT_VASP_PSEUDOPOTENTIAL_TYPE);
346 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_RELAX_MODE_SCHEME", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_RELAX_MODE_SCHEME);
347 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_RELAX_COUNT", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_RELAX_COUNT);
348 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_PREC_SCHEME", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_PREC_SCHEME);
349 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_ALGO_SCHEME", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ALGO_SCHEME);
350 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_METAGGA_SCHEME", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_METAGGA_SCHEME);
351 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_IVDW_SCHEME", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_IVDW_SCHEME);
352 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_TYPE_SCHEME", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_TYPE_SCHEME);
353 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_ISMEAR_SCHEME", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ISMEAR_SCHEME);
354 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_ISMEAR_STATIC_SCHEME", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ISMEAR_STATIC_SCHEME);
355 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_ISMEAR_BANDS_SCHEME", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ISMEAR_BANDS_SCHEME);
356 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_SIGMA", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SIGMA);
357 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_SIGMA_STATIC", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SIGMA_STATIC);
358 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_SIGMA_BANDS", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SIGMA_BANDS);
359 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_NELM", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_NELM); // CO20200624
360 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_NELM_STATIC", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_NELM_STATIC); // CO20200624
361 aflowrc::load_default("MAX_VASP_NELM", AFLOWRC_MAX_VASP_NELM); // CO20200624
362 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_ABMIX_SCHEME", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ABMIX_SCHEME);
363 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_SYM", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SYM);
364 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_SPIN", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SPIN);
365 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_1", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_1);
366 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_2", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_2);
367 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_BADER", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_BADER);
368 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_BADER_STATIC", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_BADER_STATIC);
369 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_ELF", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ELF);
370 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_AUTO_MAGMOM", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_AUTO_MAGMOM);
371 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_WAVECAR", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_WAVECAR);
372 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_CHGCAR", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_CHGCAR);
373 aflowrc::load_default("DEFAULT_VASP_FORCE_OPTION_LSCOUPLING", AFLOWRC_DEFAULT_VASP_FORCE_OPTION_LSCOUPLING);
374
375 // AFLOW_LIBRARY AFLOW_PROJECT
376 aflowrc::load_default("DEFAULT_AFLOW_LIBRARY_DIRECTORIES", AFLOWRC_DEFAULT_AFLOW_LIBRARY_DIRECTORIES);
377 aflowrc::load_default("DEFAULT_AFLOW_PROJECTS_DIRECTORIES", AFLOWRC_DEFAULT_AFLOW_PROJECTS_DIRECTORIES);
378 aflowrc::load_default("DEFAULT_AFLOWDATA_WEB_DIRECTORY", AFLOWRC_DEFAULT_AFLOWDATA_WEB_DIRECTORY); // CO+ME20200731
379
380 // DEFAULT PLATON/FINDSYM
381 aflowrc::load_default("DEFAULT_PLATON_P_EQUAL", AFLOWRC_DEFAULT_PLATON_P_EQUAL);
382 aflowrc::load_default("DEFAULT_PLATON_P_EXACT", AFLOWRC_DEFAULT_PLATON_P_EXACT);
383 aflowrc::load_default("DEFAULT_PLATON_P_ANG", AFLOWRC_DEFAULT_PLATON_P_ANG);
384 aflowrc::load_default("DEFAULT_PLATON_P_D1", AFLOWRC_DEFAULT_PLATON_P_D1);
385 aflowrc::load_default("DEFAULT_PLATON_P_D2", AFLOWRC_DEFAULT_PLATON_P_D2);
386 aflowrc::load_default("DEFAULT_PLATON_P_D3", AFLOWRC_DEFAULT_PLATON_P_D3);
387 aflowrc::load_default("DEFAULT_FINDSYM_TOL", AFLOWRC_DEFAULT_FINDSYM_TOL);
388
389 // DEFAULT GNUPLOT
390 aflowrc::load_default("DEFAULT_GNUPLOT_EPS_FONT", AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT);
391 aflowrc::load_default("DEFAULT_GNUPLOT_EPS_FONT_BOLD", AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT_BOLD);
392 aflowrc::load_default("DEFAULT_GNUPLOT_EPS_FONT_ITALICS", AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT_ITALICS);
393 aflowrc::load_default("DEFAULT_GNUPLOT_EPS_FONT_BOLD_ITALICS", AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT_BOLD_ITALICS);
394 aflowrc::load_default("DEFAULT_GNUPLOT_PNG_FONT", AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT);
395 aflowrc::load_default("DEFAULT_GNUPLOT_PNG_FONT_BOLD", AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT_BOLD);
396 aflowrc::load_default("DEFAULT_GNUPLOT_PNG_FONT_ITALICS", AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT_ITALICS);
397 aflowrc::load_default("DEFAULT_GNUPLOT_PNG_FONT_BOLD_ITALICS", AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT_BOLD_ITALICS);
398 aflowrc::load_default("DEFAULT_GNUPLOT_GREEK_FONT", AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT);
399 aflowrc::load_default("DEFAULT_GNUPLOT_GREEK_FONT_BOLD", AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT_BOLD);
400 aflowrc::load_default("DEFAULT_GNUPLOT_GREEK_FONT_ITALICS", AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT_ITALICS);
401 aflowrc::load_default("DEFAULT_GNUPLOT_GREEK_FONT_BOLD_ITALICS", AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT_BOLD_ITALICS);
402
403 // DEFAULT CHULL
404 aflowrc::load_default("DEFAULT_CHULL_ALLOWED_DFT_TYPES", AFLOWRC_DEFAULT_CHULL_ALLOWED_DFT_TYPES);
405 aflowrc::load_default("DEFAULT_CHULL_ALLOW_ALL_FORMATION_ENERGIES", AFLOWRC_DEFAULT_CHULL_ALLOW_ALL_FORMATION_ENERGIES);
406 aflowrc::load_default("DEFAULT_CHULL_COUNT_THRESHOLD_BINARIES", AFLOWRC_DEFAULT_CHULL_COUNT_THRESHOLD_BINARIES);
407 aflowrc::load_default("DEFAULT_CHULL_PERFORM_OUTLIER_ANALYSIS", AFLOWRC_DEFAULT_CHULL_PERFORM_OUTLIER_ANALYSIS);
408 aflowrc::load_default("DEFAULT_CHULL_OUTLIER_ANALYSIS_COUNT_THRESHOLD_BINARIES", AFLOWRC_DEFAULT_CHULL_OUTLIER_ANALYSIS_COUNT_THRESHOLD_BINARIES);
409 aflowrc::load_default("DEFAULT_CHULL_OUTLIER_MULTIPLIER", AFLOWRC_DEFAULT_CHULL_OUTLIER_MULTIPLIER);
410 aflowrc::load_default("DEFAULT_CHULL_IGNORE_KNOWN_ILL_CONVERGED", AFLOWRC_DEFAULT_CHULL_IGNORE_KNOWN_ILL_CONVERGED);
411 aflowrc::load_default("DEFAULT_CHULL_LATEX_BANNER", AFLOWRC_DEFAULT_CHULL_LATEX_BANNER);
412 aflowrc::load_default("DEFAULT_CHULL_LATEX_COMPOUNDS_COLUMN", AFLOWRC_DEFAULT_CHULL_LATEX_COMPOUNDS_COLUMN);
413 aflowrc::load_default("DEFAULT_CHULL_LATEX_STOICH_HEADER", AFLOWRC_DEFAULT_CHULL_LATEX_STOICH_HEADER);
414 aflowrc::load_default("DEFAULT_CHULL_LATEX_PLOT_UNARIES", AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_UNARIES);
415 aflowrc::load_default("DEFAULT_CHULL_LATEX_PLOT_OFF_HULL", AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_OFF_HULL);
416 aflowrc::load_default("DEFAULT_CHULL_LATEX_PLOT_UNSTABLE", AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_UNSTABLE);
417 aflowrc::load_default("DEFAULT_CHULL_LATEX_FILTER_SCHEME", AFLOWRC_DEFAULT_CHULL_LATEX_FILTER_SCHEME);
418 aflowrc::load_default("DEFAULT_CHULL_LATEX_FILTER_VALUE", AFLOWRC_DEFAULT_CHULL_LATEX_FILTER_VALUE);
419 aflowrc::load_default("DEFAULT_CHULL_LATEX_COLOR_BAR", AFLOWRC_DEFAULT_CHULL_LATEX_COLOR_BAR);
420 aflowrc::load_default("DEFAULT_CHULL_LATEX_HEAT_MAP", AFLOWRC_DEFAULT_CHULL_LATEX_HEAT_MAP);
421 aflowrc::load_default("DEFAULT_CHULL_LATEX_COLOR_GRADIENT", AFLOWRC_DEFAULT_CHULL_LATEX_COLOR_GRADIENT);
422 aflowrc::load_default("DEFAULT_CHULL_LATEX_COLOR_MAP", AFLOWRC_DEFAULT_CHULL_LATEX_COLOR_MAP);
423 aflowrc::load_default("DEFAULT_CHULL_LATEX_TERNARY_LABEL_COLOR", AFLOWRC_DEFAULT_CHULL_LATEX_TERNARY_LABEL_COLOR);
424 aflowrc::load_default("DEFAULT_CHULL_LATEX_REVERSE_AXIS", AFLOWRC_DEFAULT_CHULL_LATEX_REVERSE_AXIS);
425 aflowrc::load_default("DEFAULT_CHULL_LATEX_FACET_LINE_DROP_SHADOW", AFLOWRC_DEFAULT_CHULL_LATEX_FACET_LINE_DROP_SHADOW);
426 aflowrc::load_default("DEFAULT_CHULL_LATEX_LINKS", AFLOWRC_DEFAULT_CHULL_LATEX_LINKS);
427 aflowrc::load_default("DEFAULT_CHULL_LATEX_LABEL_NAME", AFLOWRC_DEFAULT_CHULL_LATEX_LABEL_NAME);
428 aflowrc::load_default("DEFAULT_CHULL_LATEX_META_LABELS", AFLOWRC_DEFAULT_CHULL_LATEX_META_LABELS);
429 aflowrc::load_default("DEFAULT_CHULL_LATEX_LABELS_OFF_HULL", AFLOWRC_DEFAULT_CHULL_LATEX_LABELS_OFF_HULL);
430 aflowrc::load_default("DEFAULT_CHULL_LATEX_PLOT_REDUCED_COMPOSITION", AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_REDUCED_COMPOSITION);
431 aflowrc::load_default("DEFAULT_CHULL_LATEX_HELVETICA_FONT", AFLOWRC_DEFAULT_CHULL_LATEX_HELVETICA_FONT);
432 aflowrc::load_default("DEFAULT_CHULL_LATEX_FONT_SIZE", AFLOWRC_DEFAULT_CHULL_LATEX_FONT_SIZE);
433 aflowrc::load_default("DEFAULT_CHULL_LATEX_ROTATE_LABELS", AFLOWRC_DEFAULT_CHULL_LATEX_ROTATE_LABELS);
434 aflowrc::load_default("DEFAULT_CHULL_LATEX_BOLD_LABELS", AFLOWRC_DEFAULT_CHULL_LATEX_BOLD_LABELS);
435 aflowrc::load_default("DEFAULT_CHULL_PNG_RESOLUTION", AFLOWRC_DEFAULT_CHULL_PNG_RESOLUTION);
436
437 // DEFAULT GFA //CO20190628
438 aflowrc::load_default("DEFAULT_GFA_FORMATION_ENTHALPY_CUTOFF", AFLOWRC_DEFAULT_GFA_FORMATION_ENTHALPY_CUTOFF); // CO20190628
439
440 // DEFAULT ARUN
441 aflowrc::load_default("ARUN_DIRECTORY_PREFIX", AFLOWRC_ARUN_DIRECTORY_PREFIX);
442
443 // DEFAULT POCC
444 aflowrc::load_default("DEFAULT_POCC_STRUCTURE_GENERATION_ALGO", AFLOWRC_DEFAULT_POCC_STRUCTURE_GENERATION_ALGO);
445 aflowrc::load_default("DEFAULT_POCC_TEMPERATURE_STRING", AFLOWRC_DEFAULT_POCC_TEMPERATURE_STRING);
446 aflowrc::load_default("DEFAULT_POCC_EXCLUDE_UNSTABLE", AFLOWRC_DEFAULT_POCC_EXCLUDE_UNSTABLE); // ME20210927
447 aflowrc::load_default("DEFAULT_POCC_SITE_TOL", AFLOWRC_DEFAULT_POCC_SITE_TOL);
448 aflowrc::load_default("DEFAULT_POCC_STOICH_TOL", AFLOWRC_DEFAULT_POCC_STOICH_TOL);
449 aflowrc::load_default("DEFAULT_UFF_BONDING_DISTANCE", AFLOWRC_DEFAULT_UFF_BONDING_DISTANCE);
450 aflowrc::load_default("DEFAULT_UFF_ENERGY_TOLERANCE", AFLOWRC_DEFAULT_UFF_ENERGY_TOLERANCE);
451 aflowrc::load_default("DEFAULT_UFF_CLUSTER_RADIUS", AFLOWRC_DEFAULT_UFF_CLUSTER_RADIUS);
452 aflowrc::load_default("DEFAULT_POCC_RDF_RMAX", AFLOWRC_DEFAULT_POCC_RDF_RMAX);
453 aflowrc::load_default("DEFAULT_POCC_RDF_NBINS", AFLOWRC_DEFAULT_POCC_RDF_NBINS);
454 aflowrc::load_default("DEFAULT_POCC_PERFORM_ROBUST_STRUCTURE_COMPARISON", AFLOWRC_DEFAULT_POCC_PERFORM_ROBUST_STRUCTURE_COMPARISON);
455 aflowrc::load_default("DEFAULT_POCC_WRITE_OUT_ALL_SUPERCELLS", AFLOWRC_DEFAULT_POCC_WRITE_OUT_ALL_SUPERCELLS);
456 aflowrc::load_default("POCC_FILE_PREFIX", AFLOWRC_POCC_FILE_PREFIX);
457 aflowrc::load_default("POCC_OUT_FILE", AFLOWRC_POCC_OUT_FILE);
458 aflowrc::load_default("POCC_APL_OUT_FILE", AFLOWRC_POCC_APL_OUT_FILE); // ME20210927
459 aflowrc::load_default("POCC_ALL_SUPERCELLS_FILE", AFLOWRC_POCC_ALL_SUPERCELLS_FILE);
460 aflowrc::load_default("POCC_UNIQUE_SUPERCELLS_FILE", AFLOWRC_POCC_UNIQUE_SUPERCELLS_FILE);
461 aflowrc::load_default("POCC_ALL_HNF_MATRICES_FILE", AFLOWRC_POCC_ALL_HNF_MATRICES_FILE);
462 aflowrc::load_default("POCC_ALL_SITE_CONFIGURATIONS_FILE", AFLOWRC_POCC_ALL_SITE_CONFIGURATIONS_FILE);
463 aflowrc::load_default("POCC_DOSCAR_FILE", AFLOWRC_POCC_DOSCAR_FILE);
464 aflowrc::load_default("POCC_PHDOSCAR_FILE", AFLOWRC_POCC_PHDOSCAR_FILE); // ME20210927
465 aflowrc::load_default("POCC_ANIONS_LIST", AFLOWRC_POCC_ANIONS_LIST);
466
467 // DEFAULT APL
469 aflowrc::load_default("DEFAULT_APL_PREC", AFLOWRC_DEFAULT_APL_PREC);
470 aflowrc::load_default("DEFAULT_APL_ENGINE", AFLOWRC_DEFAULT_APL_ENGINE);
471 aflowrc::load_default("DEFAULT_APL_HIBERNATE", AFLOWRC_DEFAULT_APL_HIBERNATE);
472 aflowrc::load_default("DEFAULT_APL_MINSHELL", AFLOWRC_DEFAULT_APL_MINSHELL);
473 aflowrc::load_default("DEFAULT_APL_MINATOMS", AFLOWRC_DEFAULT_APL_MINATOMS);
474 aflowrc::load_default("DEFAULT_APL_POLAR", AFLOWRC_DEFAULT_APL_POLAR);
475 aflowrc::load_default("DEFAULT_APL_DMAG", AFLOWRC_DEFAULT_APL_DMAG);
476 aflowrc::load_default("DEFAULT_APL_DXYZONLY", AFLOWRC_DEFAULT_APL_DXYZONLY);
477 aflowrc::load_default("DEFAULT_APL_DSYMMETRIZE", AFLOWRC_DEFAULT_APL_DSYMMETRIZE); // CO20181226
478 aflowrc::load_default("DEFAULT_APL_DINEQUIV_ONLY", AFLOWRC_DEFAULT_APL_DINEQUIV_ONLY); // CO20181226
479 aflowrc::load_default("DEFAULT_APL_DPM", AFLOWRC_DEFAULT_APL_DPM);
480 aflowrc::load_default("DEFAULT_APL_RELAX", AFLOWRC_DEFAULT_APL_RELAX);
481 aflowrc::load_default("DEFAULT_APL_RELAX_COMMENSURATE", AFLOWRC_DEFAULT_APL_RELAX_COMMENSURATE); // ME20200427
482 aflowrc::load_default("DEFAULT_APL_ZEROSTATE", AFLOWRC_DEFAULT_APL_ZEROSTATE);
483 aflowrc::load_default("DEFAULT_APL_ZEROSTATE_CHGCAR", AFLOWRC_DEFAULT_APL_ZEROSTATE_CHGCAR); // ME20191029
484 aflowrc::load_default("DEFAULT_APL_USE_LEPSILON", AFLOWRC_DEFAULT_APL_USE_LEPSILON);
485
487 aflowrc::load_default("DEFAULT_APL_FREQFORMAT", AFLOWRC_DEFAULT_APL_FREQFORMAT);
488 aflowrc::load_default("DEFAULT_APL_DC", AFLOWRC_DEFAULT_APL_DC);
489 aflowrc::load_default("DEFAULT_APL_DCPATH", AFLOWRC_DEFAULT_APL_DCPATH);
490 aflowrc::load_default("DEFAULT_APL_DCPOINTS", AFLOWRC_DEFAULT_APL_DCPOINTS);
491 aflowrc::load_default("DEFAULT_APL_DOS", AFLOWRC_DEFAULT_APL_DOS);
492 aflowrc::load_default("DEFAULT_APL_DOSMETHOD", AFLOWRC_DEFAULT_APL_DOSMETHOD);
493 aflowrc::load_default("DEFAULT_APL_DOSMESH", AFLOWRC_DEFAULT_APL_DOSMESH);
494 aflowrc::load_default("DEFAULT_APL_DOSPOINTS", AFLOWRC_DEFAULT_APL_DOSPOINTS);
495 aflowrc::load_default("DEFAULT_APL_DOSSMEAR", AFLOWRC_DEFAULT_APL_DOSSMEAR);
496 aflowrc::load_default("DEFAULT_APL_DOS_PROJECT", AFLOWRC_DEFAULT_APL_DOS_PROJECT); // ME20200213
497 aflowrc::load_default("DEFAULT_APL_TP", AFLOWRC_DEFAULT_APL_TP);
498 aflowrc::load_default("DEFAULT_APL_DISPLACEMENTS", AFLOWRC_DEFAULT_APL_DISPLACEMENTS); // ME20200421
499 aflowrc::load_default("DEFAULT_APL_TPT", AFLOWRC_DEFAULT_APL_TPT);
500 aflowrc::load_default("DEFAULT_APL_GVEL", AFLOWRC_DEFAULT_APL_GVEL); // ME20200517
501
503 aflowrc::load_default("DEFAULT_APL_FILE_PREFIX", AFLOWRC_DEFAULT_APL_FILE_PREFIX);
504 aflowrc::load_default("DEFAULT_APL_OUT_FILE", AFLOWRC_DEFAULT_APL_OUT_FILE); // ME20210927
505 aflowrc::load_default("DEFAULT_APL_PDIS_FILE", AFLOWRC_DEFAULT_APL_PDIS_FILE);
506 aflowrc::load_default("DEFAULT_APL_PDOS_FILE", AFLOWRC_DEFAULT_APL_PDOS_FILE);
507 aflowrc::load_default("DEFAULT_APL_THERMO_FILE", AFLOWRC_DEFAULT_APL_THERMO_FILE);
508 aflowrc::load_default("DEFAULT_APL_THERMO_JSON", AFLOWRC_DEFAULT_APL_THERMO_JSON); // ME20211019
509 aflowrc::load_default("DEFAULT_APL_DYNMAT_FILE", AFLOWRC_DEFAULT_APL_DYNMAT_FILE);
510 aflowrc::load_default("DEFAULT_APL_HARMIFC_FILE", AFLOWRC_DEFAULT_APL_HARMIFC_FILE);
511 aflowrc::load_default("DEFAULT_APL_POLAR_FILE", AFLOWRC_DEFAULT_APL_POLAR_FILE); // ME20200415
512 aflowrc::load_default("DEFAULT_APL_HSKPTS_FILE", AFLOWRC_DEFAULT_APL_HSKPTS_FILE);
513 aflowrc::load_default("DEFAULT_APL_MSQRDISP_FILE", AFLOWRC_DEFAULT_APL_MSQRDISP_FILE); // ME20200329
514 aflowrc::load_default("DEFAULT_APL_GVEL_FILE", AFLOWRC_DEFAULT_APL_GVEL_FILE); // ME20200517
515 // ME20190614 BEGIN
516 aflowrc::load_default("DEFAULT_APL_PHDOSCAR_FILE", AFLOWRC_DEFAULT_APL_PHDOSCAR_FILE);
517 aflowrc::load_default("DEFAULT_APL_PHPOSCAR_FILE", AFLOWRC_DEFAULT_APL_PHPOSCAR_FILE);
518 aflowrc::load_default("DEFAULT_APL_PHKPOINTS_FILE", AFLOWRC_DEFAULT_APL_PHKPOINTS_FILE);
519 aflowrc::load_default("DEFAULT_APL_PHEIGENVAL_FILE", AFLOWRC_DEFAULT_APL_PHEIGENVAL_FILE);
520 // ME20190614 END
521 aflowrc::load_default("DEFAULT_APL_STATE_FILE", AFLOWRC_DEFAULT_APL_STATE_FILE); // ME20200224
522 // ME20200329 BEGIN
523 aflowrc::load_default("DEFAULT_APL_ADISP_SCENE_FORMAT", AFLOWRC_DEFAULT_APL_ADISP_SCENE_FORMAT);
524 aflowrc::load_default("DEFAULT_APL_ADISP_AMPLITUDE", AFLOWRC_DEFAULT_APL_ADISP_AMPLITUDE);
525 aflowrc::load_default("DEFAULT_APL_ADISP_NSTEPS", AFLOWRC_DEFAULT_APL_ADISP_NSTEPS);
526 aflowrc::load_default("DEFAULT_APL_ADISP_NPERIODS", AFLOWRC_DEFAULT_APL_ADISP_NPERIODS);
527 // ME20200329 END
528
529 // DEFAULT QHA
531 aflowrc::load_default("DEFAULT_QHA_MODE", AFLOWRC_DEFAULT_QHA_MODE);
532 aflowrc::load_default("DEFAULT_QHA_EOS", AFLOWRC_DEFAULT_QHA_EOS);
533 aflowrc::load_default("DEFAULT_QHA_EOS_DISTORTION_RANGE", AFLOWRC_DEFAULT_QHA_EOS_DISTORTION_RANGE);
534 aflowrc::load_default("DEFAULT_QHA_EOS_MODEL", AFLOWRC_DEFAULT_QHA_EOS_MODEL); // AS20200818
535 aflowrc::load_default("DEFAULT_QHA_GP_DISTORTION", AFLOWRC_DEFAULT_QHA_GP_DISTORTION);
536 aflowrc::load_default("DEFAULT_QHA_TAYLOR_EXPANSION_ORDER", AFLOWRC_DEFAULT_QHA_TAYLOR_EXPANSION_ORDER); // AS20200602
537 aflowrc::load_default("DEFAULT_QHA_INCLUDE_ELEC_CONTRIB", AFLOWRC_DEFAULT_QHA_INCLUDE_ELEC_CONTRIB);
538 aflowrc::load_default("DEFAULT_QHA_SOMMERFELD_EXPANSION", AFLOWRC_DEFAULT_QHA_SOMMERFELD_EXPANSION); // AS20200528
539 aflowrc::load_default("DEFAULT_QHA_PDIS_T", AFLOWRC_DEFAULT_QHA_PDIS_T);
540 // AS20200508 BEGIN
541 aflowrc::load_default("DEFAULT_QHA_GP_FINITE_DIFF", AFLOWRC_DEFAULT_QHA_GP_FINITE_DIFF);
542 aflowrc::load_default("DEFAULT_QHA_IGNORE_IMAGINARY", AFLOWRC_DEFAULT_QHA_IGNORE_IMAGINARY);
543 aflowrc::load_default("DEFAULT_QHA_RELAX_IONS_CELL", AFLOWRC_DEFAULT_QHA_RELAX_IONS_CELL); // AS20201123
545 aflowrc::load_default("DEFAULT_QHA_FILE_PREFIX", AFLOWRC_DEFAULT_QHA_FILE_PREFIX);
546 // AS20200709 BEGIN
547 aflowrc::load_default("DEFAULT_QHA3P_FILE_PREFIX", AFLOWRC_DEFAULT_QHA3P_FILE_PREFIX);
548 aflowrc::load_default("DEFAULT_QHANP_FILE_PREFIX", AFLOWRC_DEFAULT_QHANP_FILE_PREFIX);
549 aflowrc::load_default("DEFAULT_SCQHA_FILE_PREFIX", AFLOWRC_DEFAULT_SCQHA_FILE_PREFIX);
550 // AS20200709 END
551 aflowrc::load_default("DEFAULT_QHA_GP_PATH_FILE", AFLOWRC_DEFAULT_QHA_GP_PATH_FILE);
552 aflowrc::load_default("DEFAULT_QHA_GP_MESH_FILE", AFLOWRC_DEFAULT_QHA_GP_MESH_FILE);
553 aflowrc::load_default("DEFAULT_QHA_GP_AVG_FILE", AFLOWRC_DEFAULT_QHA_GP_AVG_FILE);
554 aflowrc::load_default("DEFAULT_QHA_THERMO_FILE", AFLOWRC_DEFAULT_QHA_THERMO_FILE);
555 aflowrc::load_default("DEFAULT_QHA_FREQS_FILE", AFLOWRC_DEFAULT_QHA_FREQS_FILE);
556 aflowrc::load_default("DEFAULT_QHA_FVT_FILE", AFLOWRC_DEFAULT_QHA_FVT_FILE);
557 // AS20200508 END
558 aflowrc::load_default("DEFAULT_QHA_COEFF_FILE", AFLOWRC_DEFAULT_QHA_COEFF_FILE); // AS20210517
559 aflowrc::load_default("DEFAULT_QHA_IMAG_FILE", AFLOWRC_DEFAULT_QHA_IMAG_FILE); // AS20210517
560 aflowrc::load_default("DEFAULT_QHA_PDIS_FILE", AFLOWRC_DEFAULT_QHA_PDIS_FILE); // AS20201022
561 aflowrc::load_default("DEFAULT_QHA_PDOS_FILE", AFLOWRC_DEFAULT_QHA_PDOS_FILE); // AS20201201
562 aflowrc::load_default("DEFAULT_QHA_KPOINTS_FILE", AFLOWRC_DEFAULT_QHA_KPOINTS_FILE); // AS20201112
563 // AS20210914 BEGIN
564 aflowrc::load_default("DEFAULT_POCC_QHA_THERMO_FILE", AFLOWRC_DEFAULT_POCC_QHA_THERMO_FILE);
565 aflowrc::load_default("DEFAULT_POCC_QHA_AVGTHERMO_FILE", AFLOWRC_DEFAULT_POCC_QHA_AVGTHERMO_FILE);
566 // AS20210914 END
567
568 // DEFAULT AAPL
570 aflowrc::load_default("DEFAULT_AAPL_BTE", AFLOWRC_DEFAULT_AAPL_BTE);
571 //[ME20181226]aflowrc::load_default("DEFAULT_AAPL_BZMETHOD",AFLOWRC_DEFAULT_AAPL_BZMETHOD);
572 aflowrc::load_default("DEFAULT_AAPL_FOURTH_ORDER", AFLOWRC_DEFAULT_AAPL_FOURTH_ORDER);
573 aflowrc::load_default("DEFAULT_AAPL_CUT_RAD", AFLOWRC_DEFAULT_AAPL_CUT_RAD);
574 aflowrc::load_default("DEFAULT_AAPL_CUT_SHELL", AFLOWRC_DEFAULT_AAPL_CUT_SHELL);
575 aflowrc::load_default("DEFAULT_AAPL_THERMALGRID", AFLOWRC_DEFAULT_AAPL_THERMALGRID);
576 aflowrc::load_default("DEFAULT_AAPL_TCT", AFLOWRC_DEFAULT_AAPL_TCT);
577 aflowrc::load_default("DEFAULT_AAPL_SUMRULE", AFLOWRC_DEFAULT_AAPL_SUMRULE);
578 aflowrc::load_default("DEFAULT_AAPL_SUMRULE_MAX_ITER", AFLOWRC_DEFAULT_AAPL_SUMRULE_MAX_ITER);
579 aflowrc::load_default("DEFAULT_AAPL_MIXING_COEFFICIENT", AFLOWRC_DEFAULT_AAPL_MIXING_COEFFICIENT);
580 aflowrc::load_default("DEFAULT_AAPL_ISOTOPE", AFLOWRC_DEFAULT_AAPL_ISOTOPE);
581 aflowrc::load_default("DEFAULT_AAPL_BOUNDARY", AFLOWRC_DEFAULT_AAPL_BOUNDARY);
582 aflowrc::load_default("DEFAULT_AAPL_CUMULATIVEK", AFLOWRC_DEFAULT_AAPL_CUMULATIVEK);
583 aflowrc::load_default("DEFAULT_AAPL_NANO_SIZE", AFLOWRC_DEFAULT_AAPL_NANO_SIZE);
585 aflowrc::load_default("DEFAULT_AAPL_FILE_PREFIX", AFLOWRC_DEFAULT_AAPL_FILE_PREFIX);
586 aflowrc::load_default("DEFAULT_AAPL_IRRQPTS_FILE", AFLOWRC_DEFAULT_AAPL_IRRQPTS_FILE);
587 aflowrc::load_default("DEFAULT_AAPL_GVEL_FILE", AFLOWRC_DEFAULT_AAPL_GVEL_FILE);
588 aflowrc::load_default("DEFAULT_AAPL_PS_FILE", AFLOWRC_DEFAULT_AAPL_PS_FILE); // ME20191104
589 aflowrc::load_default("DEFAULT_AAPL_GRUENEISEN_FILE", AFLOWRC_DEFAULT_AAPL_GRUENEISEN_FILE); // ME20191104
590 aflowrc::load_default("DEFAULT_AAPL_RATES_FILE", AFLOWRC_DEFAULT_AAPL_RATES_FILE);
591 aflowrc::load_default("DEFAULT_AAPL_RATES_3RD_FILE", AFLOWRC_DEFAULT_AAPL_RATES_3RD_FILE);
592 aflowrc::load_default("DEFAULT_AAPL_RATES_4TH_FILE", AFLOWRC_DEFAULT_AAPL_RATES_4TH_FILE);
593 aflowrc::load_default("DEFAULT_AAPL_ISOTOPE_FILE", AFLOWRC_DEFAULT_AAPL_ISOTOPE_FILE);
594 aflowrc::load_default("DEFAULT_AAPL_BOUNDARY_FILE", AFLOWRC_DEFAULT_AAPL_BOUNDARY_FILE);
595 aflowrc::load_default("DEFAULT_AAPL_TCOND_FILE", AFLOWRC_DEFAULT_AAPL_TCOND_FILE);
596
597 // DEFAULT AEL
599 aflowrc::load_default("DEFAULT_AEL_STRAIN_SYMMETRY", AFLOWRC_DEFAULT_AEL_STRAIN_SYMMETRY);
600 aflowrc::load_default("DEFAULT_AEL_NNORMAL_STRAINS", AFLOWRC_DEFAULT_AEL_NNORMAL_STRAINS);
601 aflowrc::load_default("DEFAULT_AEL_NSHEAR_STRAINS", AFLOWRC_DEFAULT_AEL_NSHEAR_STRAINS);
602 aflowrc::load_default("DEFAULT_AEL_NORMAL_STRAIN_STEP", AFLOWRC_DEFAULT_AEL_NORMAL_STRAIN_STEP);
603 aflowrc::load_default("DEFAULT_AEL_SHEAR_STRAIN_STEP", AFLOWRC_DEFAULT_AEL_SHEAR_STRAIN_STEP);
604 aflowrc::load_default("DEFAULT_AEL_ORIGIN_STRAIN_CALC", AFLOWRC_DEFAULT_AEL_ORIGIN_STRAIN_CALC);
605 aflowrc::load_default("DEFAULT_AEL_ORIGIN_STRAIN_FIT", AFLOWRC_DEFAULT_AEL_ORIGIN_STRAIN_FIT);
606 aflowrc::load_default("DEFAULT_AEL_RELAXED_STRUCT_FIT", AFLOWRC_DEFAULT_AEL_RELAXED_STRUCT_FIT);
607 aflowrc::load_default("DEFAULT_AEL_NEG_STRAINS", AFLOWRC_DEFAULT_AEL_NEG_STRAINS);
608 aflowrc::load_default("DEFAULT_AEL_NIND_STRAIN_DIRS", AFLOWRC_DEFAULT_AEL_VASPSYM);
609 aflowrc::load_default("DEFAULT_AEL_VASPSYM", AFLOWRC_DEFAULT_AEL_VASPSYM);
610 aflowrc::load_default("DEFAULT_AEL_PRECACC_ALGONORM", AFLOWRC_DEFAULT_AEL_PRECACC_ALGONORM);
611 aflowrc::load_default("DEFAULT_AEL_VASPRUNXML_STRESS", AFLOWRC_DEFAULT_AEL_VASPRUNXML_STRESS);
612 aflowrc::load_default("DEFAULT_AEL_AUTOSKIP_FAILED_ARUNS", AFLOWRC_DEFAULT_AEL_AUTOSKIP_FAILED_ARUNS);
613 aflowrc::load_default("DEFAULT_AEL_SKIP_ARUNS_MAX", AFLOWRC_DEFAULT_AEL_SKIP_ARUNS_MAX);
614
616 aflowrc::load_default("DEFAULT_AEL_CHECK_ELASTIC_SYMMETRY", AFLOWRC_DEFAULT_AEL_CHECK_ELASTIC_SYMMETRY);
617 aflowrc::load_default("DEFAULT_AEL_SYMMETRIZE", AFLOWRC_DEFAULT_AEL_SYMMETRIZE);
618
620 aflowrc::load_default("DEFAULT_AEL_FILE_PREFIX", AFLOWRC_DEFAULT_AEL_FILE_PREFIX);
621 aflowrc::load_default("DEFAULT_AEL_WRITE_FULL_RESULTS", AFLOWRC_DEFAULT_AEL_WRITE_FULL_RESULTS);
622 aflowrc::load_default("DEFAULT_AEL_DIRNAME_ARUN", AFLOWRC_DEFAULT_AEL_DIRNAME_ARUN);
623
624 // DEFAULT AGL
626 aflowrc::load_default("DEFAULT_AGL_AEL_POISSON_RATIO", AFLOWRC_DEFAULT_AGL_AEL_POISSON_RATIO);
627 aflowrc::load_default("DEFAULT_AGL_NSTRUCTURES", AFLOWRC_DEFAULT_AGL_NSTRUCTURES);
628 aflowrc::load_default("DEFAULT_AGL_STRAIN_STEP", AFLOWRC_DEFAULT_AGL_STRAIN_STEP);
629 aflowrc::load_default("DEFAULT_AGL_AUTOSKIP_FAILED_ARUNS", AFLOWRC_DEFAULT_AGL_AUTOSKIP_FAILED_ARUNS);
630 aflowrc::load_default("DEFAULT_AGL_SKIP_ARUNS_MAX", AFLOWRC_DEFAULT_AGL_SKIP_ARUNS_MAX);
631
633 aflowrc::load_default("DEFAULT_AGL_NTEMPERATURE", AFLOWRC_DEFAULT_AGL_NTEMPERATURE);
634 aflowrc::load_default("DEFAULT_AGL_STEMPERATURE", AFLOWRC_DEFAULT_AGL_STEMPERATURE);
635 aflowrc::load_default("DEFAULT_AGL_NPRESSURE", AFLOWRC_DEFAULT_AGL_NPRESSURE);
636 aflowrc::load_default("DEFAULT_AGL_SPRESSURE", AFLOWRC_DEFAULT_AGL_SPRESSURE);
637 aflowrc::load_default("DEFAULT_AGL_POISSON_RATIO", AFLOWRC_DEFAULT_AGL_POISSON_RATIO);
638 aflowrc::load_default("DEFAULT_AGL_IEOS", AFLOWRC_DEFAULT_AGL_IEOS);
639 aflowrc::load_default("DEFAULT_AGL_IDEBYE", AFLOWRC_DEFAULT_AGL_IDEBYE);
640 aflowrc::load_default("DEFAULT_AGL_FIT_TYPE", AFLOWRC_DEFAULT_AGL_FIT_TYPE);
641 aflowrc::load_default("DEFAULT_AGL_CHECK_EV_CONCAVITY", AFLOWRC_DEFAULT_AGL_CHECK_EV_CONCAVITY);
642 aflowrc::load_default("DEFAULT_AGL_CHECK_EV_MIN", AFLOWRC_DEFAULT_AGL_CHECK_EV_MIN);
643 aflowrc::load_default("DEFAULT_AGL_HUGONIOT_CALC", AFLOWRC_DEFAULT_AGL_HUGONIOT_CALC);
644 aflowrc::load_default("DEFAULT_AGL_HUGONIOT_EXTRAPOLATE", AFLOWRC_DEFAULT_AGL_HUGONIOT_EXTRAPOLATE);
645 aflowrc::load_default("DEFAULT_AGL_RUN_ALL_PRESSURE_TEMPERATURE", AFLOWRC_DEFAULT_AGL_RUN_ALL_PRESSURE_TEMPERATURE);
646
648 aflowrc::load_default("DEFAULT_AGL_FILE_PREFIX", AFLOWRC_DEFAULT_AGL_FILE_PREFIX);
649 aflowrc::load_default("DEFAULT_AGL_WRITE_FULL_RESULTS", AFLOWRC_DEFAULT_AGL_WRITE_FULL_RESULTS);
650 aflowrc::load_default("DEFAULT_AGL_DIRNAME_ARUN", AFLOWRC_DEFAULT_AGL_DIRNAME_ARUN);
651 aflowrc::load_default("DEFAULT_AGL_WRITE_GIBBS_INPUT", AFLOWRC_DEFAULT_AGL_WRITE_GIBBS_INPUT);
652 aflowrc::load_default("DEFAULT_AGL_PLOT_RESULTS", AFLOWRC_DEFAULT_AGL_PLOT_RESULTS);
653
654 // DEFAULT QCA
655 aflowrc::load_default("DEFAULT_QCA_MIN_SLEEP_SECONDS", AFLOWRC_DEFAULT_QCA_MIN_SLEEP_SECONDS);
656 aflowrc::load_default("DEFAULT_QCA_MAX_NUM_ATOMS", AFLOWRC_DEFAULT_QCA_MAX_NUM_ATOMS);
657 aflowrc::load_default("DEFAULT_QCA_AFLOW_MAX_NUM_ATOMS", AFLOWRC_DEFAULT_QCA_AFLOW_MAX_NUM_ATOMS);
658 aflowrc::load_default("DEFAULT_QCA_CV_CUTOFF", AFLOWRC_DEFAULT_QCA_CV_CUTOFF);
659 aflowrc::load_default("DEFAULT_QCA_CONC_NPTS", AFLOWRC_DEFAULT_QCA_CONC_NPTS);
660 aflowrc::load_default("DEFAULT_QCA_TEMP_NPTS", AFLOWRC_DEFAULT_QCA_TEMP_NPTS);
661 aflowrc::load_default("DEFAULT_QCA_TEMP_MIN", AFLOWRC_DEFAULT_QCA_TEMP_MIN);
662 aflowrc::load_default("DEFAULT_QCA_TEMP_MAX", AFLOWRC_DEFAULT_QCA_TEMP_MAX);
663 aflowrc::load_default("DEFAULT_QCA_TEMP_MIN_LIMIT", AFLOWRC_DEFAULT_QCA_TEMP_MIN_LIMIT);
664 aflowrc::load_default("DEFAULT_QCA_PRINT", AFLOWRC_DEFAULT_QCA_PRINT);
665
666 // RF20200413 START
667 // DEFAULT CCE
668 aflowrc::load_default("DEFAULT_CCE_OX_METHOD", AFLOWRC_DEFAULT_CCE_OX_METHOD);
669 aflowrc::load_default("DEFAULT_CCE_NN_DIST_TOL_MULTI_ANION", AFLOWRC_DEFAULT_CCE_NN_DIST_TOL_MULTI_ANION);
670 aflowrc::load_default("DEFAULT_CCE_OX_TOL", AFLOWRC_DEFAULT_CCE_OX_TOL);
671 aflowrc::load_default("DEFAULT_CCE_PEROX_CUTOFF", AFLOWRC_DEFAULT_CCE_PEROX_CUTOFF);
672 aflowrc::load_default("DEFAULT_CCE_SUPEROX_CUTOFF", AFLOWRC_DEFAULT_CCE_SUPEROX_CUTOFF);
673 aflowrc::load_default("DEFAULT_CCE_O2_MOLECULE_UPPER_CUTOFF", AFLOWRC_DEFAULT_CCE_O2_MOLECULE_UPPER_CUTOFF);
674 aflowrc::load_default("DEFAULT_CCE_O2_MOLECULE_LOWER_CUTOFF", AFLOWRC_DEFAULT_CCE_O2_MOLECULE_LOWER_CUTOFF);
675 // RF20200413 END
676
677 // DEFAULT XTALFINDER
678 aflowrc::load_default("DEFAULT_XTALFINDER_MISFIT_MATCH", AFLOWRC_DEFAULT_XTALFINDER_MISFIT_MATCH); // DX20201118
679 aflowrc::load_default("DEFAULT_XTALFINDER_MISFIT_FAMILY", AFLOWRC_DEFAULT_XTALFINDER_MISFIT_FAMILY); // DX20201118
680 aflowrc::load_default("DEFAULT_XTALFINDER_SUPERCELL_METHOD", AFLOWRC_DEFAULT_XTALFINDER_SUPERCELL_METHOD); // DX20201223
681 aflowrc::load_default("DEFAULT_XTALFINDER_SAFE_ATOM_MATCH_SCALING", AFLOWRC_DEFAULT_XTALFINDER_SAFE_ATOM_MATCH_SCALING); // DX20200709
682 aflowrc::load_default("DEFAULT_XTALFINDER_FILE_MATERIAL", AFLOWRC_DEFAULT_XTALFINDER_FILE_MATERIAL); // DX20201228
683 aflowrc::load_default("DEFAULT_XTALFINDER_FILE_STRUCTURE", AFLOWRC_DEFAULT_XTALFINDER_FILE_STRUCTURE); // DX20201228
684 aflowrc::load_default("DEFAULT_XTALFINDER_FILE_DUPLICATE", AFLOWRC_DEFAULT_XTALFINDER_FILE_DUPLICATE); // DX20201228
685 aflowrc::load_default("DEFAULT_XTALFINDER_FILE_MATERIAL_COMPARE2DATABASE", AFLOWRC_DEFAULT_XTALFINDER_FILE_MATERIAL_COMPARE2DATABASE); // DX20201228
686 aflowrc::load_default("DEFAULT_XTALFINDER_FILE_STRUCTURE_COMPARE2DATABASE", AFLOWRC_DEFAULT_XTALFINDER_FILE_STRUCTURE_COMPARE2DATABASE); // DX20201228
687 aflowrc::load_default("DEFAULT_XTALFINDER_FILE_MATERIAL_DATABASE", AFLOWRC_DEFAULT_XTALFINDER_FILE_MATERIAL_DATABASE); // DX20201228
688 aflowrc::load_default("DEFAULT_XTALFINDER_FILE_STRUCTURE_DATABASE", AFLOWRC_DEFAULT_XTALFINDER_FILE_STRUCTURE_DATABASE); // DX20201228
689
690 // DX20200720 - START
691 // DEFAULT ANRL
692 aflowrc::load_default("DEFAULT_ANRL_WYCKOFF_FRACTIONAL_TOL", AFLOWRC_DEFAULT_ANRL_WYCKOFF_FRACTIONAL_TOL);
693 // DX20200720 - END
694
695 // DEFAULT CORE
696 aflowrc::load_default("AFLOW_CORE_TEMPERATURE_BEEP", AFLOWRC_AFLOW_CORE_TEMPERATURE_BEEP);
697 aflowrc::load_default("AFLOW_CORE_TEMPERATURE_HALT", AFLOWRC_AFLOW_CORE_TEMPERATURE_HALT);
698 aflowrc::load_default("AFLOW_CORE_TEMPERATURE_REFRESH", AFLOWRC_AFLOW_CORE_TEMPERATURE_REFRESH);
699
700 // VASP MACHINE SETTINGS
701 aflowrc::load_default("SECONDS_SLEEP_VASP_COMPLETION", AFLOWRC_SECONDS_SLEEP_VASP_COMPLETION); // CO20201111
702 aflowrc::load_default("SECONDS_SLEEP_VASP_MONITOR", AFLOWRC_SECONDS_SLEEP_VASP_MONITOR); // CO20201111
703 aflowrc::load_default("SECONDS_STALE_OUTCAR", AFLOWRC_SECONDS_STALE_OUTCAR); // CO20201111
704 aflowrc::load_default("BYTES_MAX_VASP_OUT", AFLOWRC_BYTES_MAX_VASP_OUT); // CO20201111
705 aflowrc::load_default("MEMORY_MAX_USAGE_RAM", AFLOWRC_MEMORY_MAX_USAGE_RAM); // CO20201111
706 aflowrc::load_default("MEMORY_MAX_USAGE_SWAP", AFLOWRC_MEMORY_MAX_USAGE_SWAP); // CO20201111
707 aflowrc::load_default("FILE_VASP_MONITOR", AFLOWRC_FILE_VASP_MONITOR); // CO20201111
708 aflowrc::load_default("INTEL_COMPILER_PATHS", AFLOWRC_INTEL_COMPILER_PATHS); // CO20201111
709
710 // DEFAULT MACHINE DEPENDENT MPI
711 aflowrc::load_default("MPI_OPTIONS_DUKE_BETA_MPICH", AFLOWRC_MPI_OPTIONS_DUKE_BETA_MPICH);
712 aflowrc::load_default("MPI_COMMAND_DUKE_BETA_MPICH", AFLOWRC_MPI_COMMAND_DUKE_BETA_MPICH);
713 aflowrc::load_default("MPI_BINARY_DIR_DUKE_BETA_MPICH", AFLOWRC_MPI_BINARY_DIR_DUKE_BETA_MPICH);
714
715 aflowrc::load_default("MPI_OPTIONS_DUKE_BETA_OPENMPI", AFLOWRC_MPI_OPTIONS_DUKE_BETA_OPENMPI);
716 aflowrc::load_default("MPI_COMMAND_DUKE_BETA_OPENMPI", AFLOWRC_MPI_COMMAND_DUKE_BETA_OPENMPI);
717 aflowrc::load_default("MPI_BINARY_DIR_DUKE_BETA_OPENMPI", AFLOWRC_MPI_BINARY_DIR_DUKE_BETA_OPENMPI);
718
719 aflowrc::load_default("MPI_OPTIONS_DUKE_MATERIALS", AFLOWRC_MPI_OPTIONS_DUKE_MATERIALS);
720 aflowrc::load_default("MPI_COMMAND_DUKE_MATERIALS", AFLOWRC_MPI_COMMAND_DUKE_MATERIALS);
721 aflowrc::load_default("MPI_BINARY_DIR_DUKE_MATERIALS", AFLOWRC_MPI_BINARY_DIR_DUKE_MATERIALS);
722
723 aflowrc::load_default("MPI_OPTIONS_DUKE_AFLOWLIB", AFLOWRC_MPI_OPTIONS_DUKE_AFLOWLIB);
724 aflowrc::load_default("MPI_COMMAND_DUKE_AFLOWLIB", AFLOWRC_MPI_COMMAND_DUKE_AFLOWLIB);
725 aflowrc::load_default("MPI_BINARY_DIR_DUKE_AFLOWLIB", AFLOWRC_MPI_BINARY_DIR_DUKE_AFLOWLIB);
726
727 aflowrc::load_default("MPI_OPTIONS_DUKE_HABANA", AFLOWRC_MPI_OPTIONS_DUKE_HABANA);
728 aflowrc::load_default("MPI_COMMAND_DUKE_HABANA", AFLOWRC_MPI_COMMAND_DUKE_HABANA);
729 aflowrc::load_default("MPI_BINARY_DIR_DUKE_HABANA", AFLOWRC_MPI_BINARY_DIR_DUKE_HABANA);
730
731 aflowrc::load_default("MPI_OPTIONS_DUKE_QRATS_MPICH", AFLOWRC_MPI_OPTIONS_DUKE_QRATS_MPICH);
732 aflowrc::load_default("MPI_COMMAND_DUKE_QRATS_MPICH", AFLOWRC_MPI_COMMAND_DUKE_QRATS_MPICH);
733 aflowrc::load_default("MPI_BINARY_DIR_DUKE_QRATS_MPICH", AFLOWRC_MPI_BINARY_DIR_DUKE_QRATS_MPICH);
734
735 aflowrc::load_default("MPI_OPTIONS_DUKE_QFLOW_OPENMPI", AFLOWRC_MPI_OPTIONS_DUKE_QFLOW_OPENMPI);
736 aflowrc::load_default("MPI_COMMAND_DUKE_QFLOW_OPENMPI", AFLOWRC_MPI_COMMAND_DUKE_QFLOW_OPENMPI);
737 aflowrc::load_default("MPI_BINARY_DIR_DUKE_QFLOW_OPENMPI", AFLOWRC_MPI_BINARY_DIR_DUKE_QFLOW_OPENMPI);
738
739 // CO20201220 X START
740 aflowrc::load_default("MPI_OPTIONS_DUKE_X_X", AFLOWRC_MPI_OPTIONS_DUKE_X_X);
741 aflowrc::load_default("MPI_COMMAND_DUKE_X_X", AFLOWRC_MPI_COMMAND_DUKE_X_X);
742 aflowrc::load_default("MPI_BINARY_DIR_DUKE_X_X", AFLOWRC_MPI_BINARY_DIR_DUKE_X_X);
743 aflowrc::load_default("MPI_OPTIONS_DUKE_X_CRAY", AFLOWRC_MPI_OPTIONS_DUKE_X_CRAY);
744 aflowrc::load_default("MPI_COMMAND_DUKE_X_CRAY", AFLOWRC_MPI_COMMAND_DUKE_X_CRAY);
745 aflowrc::load_default("MPI_BINARY_DIR_DUKE_X_CRAY", AFLOWRC_MPI_BINARY_DIR_DUKE_X_CRAY);
746 aflowrc::load_default("MPI_OPTIONS_DUKE_X_OLDCRAY", AFLOWRC_MPI_OPTIONS_DUKE_X_OLDCRAY);
747 aflowrc::load_default("MPI_COMMAND_DUKE_X_OLDCRAY", AFLOWRC_MPI_COMMAND_DUKE_X_OLDCRAY);
748 aflowrc::load_default("MPI_BINARY_DIR_DUKE_X_OLDCRAY", AFLOWRC_MPI_BINARY_DIR_DUKE_X_OLDCRAY);
749 aflowrc::load_default("MPI_OPTIONS_DUKE_X_SMB", AFLOWRC_MPI_OPTIONS_DUKE_X_SMB);
750 aflowrc::load_default("MPI_COMMAND_DUKE_X_SMB", AFLOWRC_MPI_COMMAND_DUKE_X_SMB);
751 aflowrc::load_default("MPI_BINARY_DIR_DUKE_X_SMB", AFLOWRC_MPI_BINARY_DIR_DUKE_X_SMB);
752 // CO20201220 X STOP
753
754 // CO20220818 JHU_ROCKFISH START
755 aflowrc::load_default("MPI_OPTIONS_JHU_ROCKFISH", AFLOWRC_MPI_OPTIONS_JHU_ROCKFISH);
756 aflowrc::load_default("MPI_COMMAND_JHU_ROCKFISH", AFLOWRC_MPI_COMMAND_JHU_ROCKFISH);
757 aflowrc::load_default("MPI_BINARY_DIR_JHU_ROCKFISH", AFLOWRC_MPI_BINARY_DIR_JHU_ROCKFISH);
758 // CO20220818 JHU_ROCKFISH STOP
759
760 // DX20190509 - MACHINE001 - START
761 aflowrc::load_default("MPI_OPTIONS_MACHINE001", AFLOWRC_MPI_OPTIONS_MACHINE001);
762 aflowrc::load_default("MPI_COMMAND_MACHINE001", AFLOWRC_MPI_COMMAND_MACHINE001);
763 aflowrc::load_default("MPI_BINARY_DIR_MACHINE001", AFLOWRC_MPI_BINARY_DIR_MACHINE001);
764 // DX20190509 - MACHINE001 - END
765
766 // DX20190509 - MACHINE002 - START
767 aflowrc::load_default("MPI_OPTIONS_MACHINE002", AFLOWRC_MPI_OPTIONS_MACHINE002);
768 aflowrc::load_default("MPI_COMMAND_MACHINE002", AFLOWRC_MPI_COMMAND_MACHINE002);
769 aflowrc::load_default("MPI_BINARY_DIR_MACHINE002", AFLOWRC_MPI_BINARY_DIR_MACHINE002);
770 // DX20190509 - MACHINE002 - END
771
772 // DX20201005 - MACHINE003 - START
773 aflowrc::load_default("MPI_OPTIONS_MACHINE003", AFLOWRC_MPI_OPTIONS_MACHINE003);
774 aflowrc::load_default("MPI_COMMAND_MACHINE003", AFLOWRC_MPI_COMMAND_MACHINE003);
775 aflowrc::load_default("MPI_BINARY_DIR_MACHINE003", AFLOWRC_MPI_BINARY_DIR_MACHINE003);
776 // DX20201005 - MACHINE003 - END
777
778 // DX20211011 - MACHINE004 - START
779 aflowrc::load_default("MPI_OPTIONS_MACHINE004", AFLOWRC_MPI_OPTIONS_MACHINE004);
780 aflowrc::load_default("MPI_COMMAND_MACHINE004", AFLOWRC_MPI_COMMAND_MACHINE004);
781 aflowrc::load_default("MPI_BINARY_DIR_MACHINE004", AFLOWRC_MPI_BINARY_DIR_MACHINE004);
782 // DX20211011 - MACHINE004 - END
783
784 // DX20190107 - CMU EULER - START
785 aflowrc::load_default("MPI_OPTIONS_CMU_EULER", AFLOWRC_MPI_OPTIONS_CMU_EULER);
786 aflowrc::load_default("MPI_COMMAND_CMU_EULER", AFLOWRC_MPI_COMMAND_CMU_EULER);
787 aflowrc::load_default("MPI_BINARY_DIR_CMU_EULER", AFLOWRC_MPI_BINARY_DIR_CMU_EULER);
788 // DX20190107 - CMU EULER - END
789
790 aflowrc::load_default("MPI_OPTIONS_MPCDF_EOS", AFLOWRC_MPI_OPTIONS_MPCDF_EOS);
791 aflowrc::load_default("MPI_COMMAND_MPCDF_EOS", AFLOWRC_MPI_COMMAND_MPCDF_EOS);
792 aflowrc::load_default("MPI_NCPUS_MPCDF_EOS", AFLOWRC_MPI_NCPUS_MPCDF_EOS);
793 aflowrc::load_default("MPI_HYPERTHREADING_MPCDF_EOS", AFLOWRC_MPI_HYPERTHREADING_MPCDF_EOS);
794 aflowrc::load_default("MPI_BINARY_DIR_MPCDF_EOS", AFLOWRC_MPI_BINARY_DIR_MPCDF_EOS);
795
796 aflowrc::load_default("MPI_OPTIONS_MPCDF_DRACO", AFLOWRC_MPI_OPTIONS_MPCDF_DRACO);
797 aflowrc::load_default("MPI_COMMAND_MPCDF_DRACO", AFLOWRC_MPI_COMMAND_MPCDF_DRACO);
798 aflowrc::load_default("MPI_NCPUS_MPCDF_DRACO", AFLOWRC_MPI_NCPUS_MPCDF_DRACO);
799 aflowrc::load_default("MPI_HYPERTHREADING_MPCDF_DRACO", AFLOWRC_MPI_HYPERTHREADING_MPCDF_DRACO);
800 aflowrc::load_default("MPI_BINARY_DIR_MPCDF_DRACO", AFLOWRC_MPI_BINARY_DIR_MPCDF_DRACO);
801
802 aflowrc::load_default("MPI_OPTIONS_MPCDF_COBRA", AFLOWRC_MPI_OPTIONS_MPCDF_COBRA);
803 aflowrc::load_default("MPI_COMMAND_MPCDF_COBRA", AFLOWRC_MPI_COMMAND_MPCDF_COBRA);
804 aflowrc::load_default("MPI_NCPUS_MPCDF_COBRA", AFLOWRC_MPI_NCPUS_MPCDF_COBRA);
805 aflowrc::load_default("MPI_HYPERTHREADING_MPCDF_COBRA", AFLOWRC_MPI_HYPERTHREADING_MPCDF_COBRA);
806 aflowrc::load_default("MPI_BINARY_DIR_MPCDF_COBRA", AFLOWRC_MPI_BINARY_DIR_MPCDF_COBRA);
807
808 aflowrc::load_default("MPI_OPTIONS_MPCDF_HYDRA", AFLOWRC_MPI_OPTIONS_MPCDF_HYDRA);
809 aflowrc::load_default("MPI_COMMAND_MPCDF_HYDRA", AFLOWRC_MPI_COMMAND_MPCDF_HYDRA);
810 aflowrc::load_default("MPI_NCPUS_MPCDF_HYDRA", AFLOWRC_MPI_NCPUS_MPCDF_HYDRA);
811 aflowrc::load_default("MPI_HYPERTHREADING_MPCDF_HYDRA", AFLOWRC_MPI_HYPERTHREADING_MPCDF_HYDRA);
812 aflowrc::load_default("MPI_BINARY_DIR_MPCDF_HYDRA", AFLOWRC_MPI_BINARY_DIR_MPCDF_HYDRA);
813
814 aflowrc::load_default("MPI_OPTIONS_FULTON_MARYLOU", AFLOWRC_MPI_OPTIONS_FULTON_MARYLOU);
815 aflowrc::load_default("MPI_COMMAND_FULTON_MARYLOU", AFLOWRC_MPI_COMMAND_FULTON_MARYLOU);
816 aflowrc::load_default("MPI_BINARY_DIR_FULTON_MARYLOU", AFLOWRC_MPI_BINARY_DIR_FULTON_MARYLOU);
817
818 aflowrc::load_default("MPI_OPTIONS_MACHINE1", AFLOWRC_MPI_OPTIONS_MACHINE1);
819 aflowrc::load_default("MPI_COMMAND_MACHINE1", AFLOWRC_MPI_COMMAND_MACHINE1);
820 aflowrc::load_default("MPI_BINARY_DIR_MACHINE1", AFLOWRC_MPI_BINARY_DIR_MACHINE1);
821
822 aflowrc::load_default("MPI_OPTIONS_MACHINE2", AFLOWRC_MPI_OPTIONS_MACHINE2);
823 aflowrc::load_default("MPI_COMMAND_MACHINE2", AFLOWRC_MPI_COMMAND_MACHINE2);
824 aflowrc::load_default("MPI_BINARY_DIR_MACHINE2", AFLOWRC_MPI_BINARY_DIR_MACHINE2);
825
826 if (LDEBUG) {
827 oss << __AFLOW_FUNC__ << " END" << endl;
828 }
829
830 return true;
831 }
832} // namespace aflowrc
833
834// ***************************************************************************
835// aflowrc::write_default
836// ***************************************************************************
837namespace aflowrc {
838 bool write_default(std::ostream& oss, bool AFLOWRC_VERBOSE) {
839 const bool LDEBUG = (false || XHOST.DEBUG || AFLOWRC_VERBOSE);
840 stringstream message;
841 if (LDEBUG) {
842 oss << __AFLOW_FUNC__ << " BEGIN" << endl;
843 }
844 if (LDEBUG) {
845 oss << __AFLOW_FUNC__ << " XHOST.home=" << XHOST.home << endl;
846 }
847 if (XHOST.aflowrc_filename.empty()) {
848 XHOST.aflowrc_filename = AFLOWRC_FILENAME_LOCAL;
849 }
850 if (LDEBUG) {
851 oss << __AFLOW_FUNC__ << " XHOST.aflowrc_filename=" << XHOST.aflowrc_filename << endl;
852 }
853
854 stringstream aflowrc("");
855 aflowrc << "// ****************************************************************************************************" << endl;
856 aflowrc << "// * *" << endl;
857 aflowrc << "// * aflow - Automatic-FLOW for materials discovery *" << endl;
858 aflowrc << "// * aflow.org consortium - High-Throughput ab-initio Computing Project *" << endl;
859 aflowrc << "// * *" << endl;
860 aflowrc << "// ****************************************************************************************************" << endl;
861 aflowrc << "// DEFAULT .aflow.rc generated by AFLOW V" << string(AFLOW_VERSION) << endl;
862 aflowrc << "// comments with // ignored... " << endl;
863 aflowrc << "// strings are with=\"...\" " << endl;
864
865 aflowrc << " " << endl;
866 aflowrc << "AFLOWRC=\"" << AFLOWRC_AFLOWRC << "\"" << endl;
867
868 aflowrc << " " << endl;
869 aflowrc << "// DEFAULT DEFINITIONS" << endl;
870 aflowrc << "DEFAULT_KZIP_BIN=\"" << AFLOWRC_DEFAULT_KZIP_BIN << "\"" << endl;
871 aflowrc << "DEFAULT_KZIP_EXT=\"" << AFLOWRC_DEFAULT_KZIP_EXT << "\"" << endl;
872 aflowrc << "DEFAULT_TMPFS_DIRECTORIES=\"" << AFLOWRC_DEFAULT_TMPFS_DIRECTORIES << "\"" << endl;
873
874 aflowrc << " " << endl;
875
876 // HE20220218 START
877 aflowrc << "// DEFAULTS ENTRY LOADER" << endl;
878 aflowrc << "DEFAULT_ENTRY_LOADER_ALLOY_DB_FILE=\"" << AFLOWRC_DEFAULT_ENTRY_LOADER_ALLOY_DB_FILE << "\"" << endl;
879 aflowrc << "DEFAULT_ENTRY_LOADER_AFLUX_SERVER=\"" << AFLOWRC_DEFAULT_ENTRY_LOADER_AFLUX_SERVER << "\"" << endl;
880 aflowrc << "DEFAULT_ENTRY_LOADER_AFLUX_PATH=\"" << AFLOWRC_DEFAULT_ENTRY_LOADER_AFLUX_PATH << "\"" << endl;
881 aflowrc << "DEFAULT_ENTRY_LOADER_RESTAPI_SERVER=\"" << AFLOWRC_DEFAULT_ENTRY_LOADER_RESTAPI_SERVER << "\"" << endl;
882 aflowrc << "DEFAULT_ENTRY_LOADER_RESTAPI_PATH=\"" << AFLOWRC_DEFAULT_ENTRY_LOADER_RESTAPI_PATH << "\"" << endl;
883 aflowrc << "DEFAULT_ENTRY_LOADER_FS_PATH=\"" << AFLOWRC_DEFAULT_ENTRY_LOADER_FS_PATH << "\"" << endl;
884 aflowrc << " " << endl;
885 // HE20220218 STOP
886
887 // ME20191001 START
888 aflowrc << "// DEFAULT AFLOW DATABASE" << endl;
889 aflowrc << "DEFAULT_AFLOW_DB_FILE=\"" << AFLOWRC_DEFAULT_AFLOW_DB_FILE << "\"" << endl;
890 aflowrc << "DEFAULT_AFLOW_DB_STATS_FILE=\"" << AFLOWRC_DEFAULT_AFLOW_DB_STATS_FILE << "\"" << endl;
891 aflowrc << "DEFAULT_AFLOW_DB_DATA_PATH=\"" << AFLOWRC_DEFAULT_AFLOW_DB_DATA_PATH << "\"" << endl;
892 aflowrc << "DEFAULT_AFLOW_DB_LOCK_FILE=\"" << AFLOWRC_DEFAULT_AFLOW_DB_LOCK_FILE << "\"" << endl;
893 aflowrc << "DEFAULT_AFLOW_DB_STALE_THRESHOLD=" << AFLOWRC_DEFAULT_AFLOW_DB_STALE_THRESHOLD << endl;
894 aflowrc << " " << endl;
895 // ME20191001 STOP
896 aflowrc << "// FILENAMES FOR AFLOW.ORG ANALYSIS" << endl;
897 aflowrc << "DEFAULT_FILE_AFLOWLIB_ENTRY_OUT=\"" << AFLOWRC_DEFAULT_FILE_AFLOWLIB_ENTRY_OUT << "\"" << endl;
898 aflowrc << "DEFAULT_FILE_AFLOWLIB_ENTRY_JSON=\"" << AFLOWRC_DEFAULT_FILE_AFLOWLIB_ENTRY_JSON << "\"" << endl;
899 aflowrc << "DEFAULT_FILE_EDATA_ORIG_OUT=\"" << AFLOWRC_DEFAULT_FILE_EDATA_ORIG_OUT << "\"" << endl;
900 aflowrc << "DEFAULT_FILE_EDATA_RELAX_OUT=\"" << AFLOWRC_DEFAULT_FILE_EDATA_RELAX_OUT << "\"" << endl;
901 aflowrc << "DEFAULT_FILE_EDATA_BANDS_OUT=\"" << AFLOWRC_DEFAULT_FILE_EDATA_BANDS_OUT << "\"" << endl;
902 aflowrc << "DEFAULT_FILE_DATA_ORIG_OUT=\"" << AFLOWRC_DEFAULT_FILE_DATA_ORIG_OUT << "\"" << endl;
903 aflowrc << "DEFAULT_FILE_DATA_RELAX_OUT=\"" << AFLOWRC_DEFAULT_FILE_DATA_RELAX_OUT << "\"" << endl;
904 aflowrc << "DEFAULT_FILE_DATA_BANDS_OUT=\"" << AFLOWRC_DEFAULT_FILE_DATA_BANDS_OUT << "\"" << endl;
905 aflowrc << "DEFAULT_FILE_EDATA_ORIG_JSON=\"" << AFLOWRC_DEFAULT_FILE_EDATA_ORIG_JSON << "\"" << endl;
906 aflowrc << "DEFAULT_FILE_EDATA_RELAX_JSON=\"" << AFLOWRC_DEFAULT_FILE_EDATA_RELAX_JSON << "\"" << endl;
907 aflowrc << "DEFAULT_FILE_EDATA_BANDS_JSON=\"" << AFLOWRC_DEFAULT_FILE_EDATA_BANDS_JSON << "\"" << endl;
908 aflowrc << "DEFAULT_FILE_DATA_ORIG_JSON=\"" << AFLOWRC_DEFAULT_FILE_DATA_ORIG_JSON << "\"" << endl;
909 aflowrc << "DEFAULT_FILE_DATA_RELAX_JSON=\"" << AFLOWRC_DEFAULT_FILE_DATA_RELAX_JSON << "\"" << endl;
910 aflowrc << "DEFAULT_FILE_DATA_BANDS_JSON=\"" << AFLOWRC_DEFAULT_FILE_DATA_BANDS_JSON << "\"" << endl;
911 aflowrc << "DEFAULT_FILE_TIME_OUT=\"" << AFLOWRC_DEFAULT_FILE_TIME_OUT << "\"" << endl;
912 aflowrc << "DEFAULT_FILE_SPACEGROUP1_OUT=\"" << AFLOWRC_DEFAULT_FILE_SPACEGROUP1_OUT << "\"" << endl;
913 aflowrc << "DEFAULT_FILE_SPACEGROUP2_OUT=\"" << AFLOWRC_DEFAULT_FILE_SPACEGROUP2_OUT << "\"" << endl;
914 aflowrc << "DEFAULT_FILE_VOLDISTPARAMS_OUT=\"" << AFLOWRC_DEFAULT_FILE_VOLDISTPARAMS_OUT << "\"" << endl;
915 aflowrc << "DEFAULT_FILE_VOLDISTEVOLUTION_OUT=\"" << AFLOWRC_DEFAULT_FILE_VOLDISTEVOLUTION_OUT << "\"" << endl;
916
917 aflowrc << " " << endl;
918 aflowrc << "// FILENAMES FOR AFLOW OPERATION" << endl;
919 aflowrc << "DEFAULT_AFLOW_PSEUDOPOTENTIAL_AUID_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_PSEUDOPOTENTIAL_AUID_OUT << "\"" << endl;
920 aflowrc << "DEFAULT_AFLOW_PRESCRIPT_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_PRESCRIPT_OUT << "\"" << endl;
921 aflowrc << "DEFAULT_AFLOW_PRESCRIPT_COMMAND=\"" << AFLOWRC_DEFAULT_AFLOW_PRESCRIPT_COMMAND << "\"" << endl;
922 aflowrc << "DEFAULT_AFLOW_POSTSCRIPT_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_POSTSCRIPT_OUT << "\"" << endl;
923 aflowrc << "DEFAULT_AFLOW_POSTSCRIPT_COMMAND=\"" << AFLOWRC_DEFAULT_AFLOW_POSTSCRIPT_COMMAND << "\"" << endl;
924 aflowrc << "DEFAULT_AFLOW_PGROUP_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_PGROUP_OUT << "\"" << endl;
925 aflowrc << "DEFAULT_AFLOW_PGROUP_JSON=\"" << AFLOWRC_DEFAULT_AFLOW_PGROUP_JSON << "\"" << endl;
926 aflowrc << "DEFAULT_AFLOW_PGROUP_XTAL_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_PGROUP_XTAL_OUT << "\"" << endl;
927 aflowrc << "DEFAULT_AFLOW_PGROUP_XTAL_JSON=\"" << AFLOWRC_DEFAULT_AFLOW_PGROUP_XTAL_JSON << "\"" << endl;
928 aflowrc << "DEFAULT_AFLOW_PGROUPK_PATTERSON_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_PGROUPK_PATTERSON_OUT << "\"" << endl; // DX20200129
929 aflowrc << "DEFAULT_AFLOW_PGROUPK_PATTERSON_JSON=\"" << AFLOWRC_DEFAULT_AFLOW_PGROUPK_PATTERSON_JSON << "\"" << endl; // DX20200129
930 aflowrc << "DEFAULT_AFLOW_PGROUPK_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_PGROUPK_OUT << "\"" << endl;
931 aflowrc << "DEFAULT_AFLOW_PGROUPK_JSON=\"" << AFLOWRC_DEFAULT_AFLOW_PGROUPK_JSON << "\"" << endl;
932 aflowrc << "DEFAULT_AFLOW_PGROUPK_XTAL_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_PGROUPK_XTAL_OUT << "\"" << endl;
933 aflowrc << "DEFAULT_AFLOW_PGROUPK_XTAL_JSON=\"" << AFLOWRC_DEFAULT_AFLOW_PGROUPK_XTAL_JSON << "\"" << endl;
934 aflowrc << "DEFAULT_AFLOW_FGROUP_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_FGROUP_OUT << "\"" << endl;
935 aflowrc << "DEFAULT_AFLOW_FGROUP_JSON=\"" << AFLOWRC_DEFAULT_AFLOW_FGROUP_JSON << "\"" << endl;
936 aflowrc << "DEFAULT_AFLOW_SGROUP_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_SGROUP_OUT << "\"" << endl;
937 aflowrc << "DEFAULT_AFLOW_SGROUP_JSON=\"" << AFLOWRC_DEFAULT_AFLOW_SGROUP_JSON << "\"" << endl;
938 aflowrc << "DEFAULT_AFLOW_AGROUP_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_AGROUP_OUT << "\"" << endl;
939 aflowrc << "DEFAULT_AFLOW_AGROUP_JSON=\"" << AFLOWRC_DEFAULT_AFLOW_AGROUP_JSON << "\"" << endl;
940 aflowrc << "DEFAULT_AFLOW_IATOMS_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_IATOMS_OUT << "\"" << endl;
941 aflowrc << "DEFAULT_AFLOW_IATOMS_JSON=\"" << AFLOWRC_DEFAULT_AFLOW_IATOMS_JSON << "\"" << endl;
942 aflowrc << "DEFAULT_AFLOW_ICAGES_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_ICAGES_OUT << "\"" << endl;
943 aflowrc << "DEFAULT_AFLOW_SURFACE_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_SURFACE_OUT << "\"" << endl;
944 aflowrc << "DEFAULT_AFLOW_QMVASP_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_QMVASP_OUT << "\"" << endl;
945 aflowrc << "DEFAULT_AFLOW_ERVASP_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_ERVASP_OUT << "\"" << endl;
946 aflowrc << "DEFAULT_AFLOW_IMMISCIBILITY_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_IMMISCIBILITY_OUT << "\"" << endl;
947 aflowrc << "DEFAULT_AFLOW_MEMORY_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_MEMORY_OUT << "\"" << endl;
948 aflowrc << "DEFAULT_AFLOW_FROZSL_INPUT_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_FROZSL_INPUT_OUT << "\"" << endl;
949 aflowrc << "DEFAULT_AFLOW_FROZSL_POSCAR_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_FROZSL_POSCAR_OUT << "\"" << endl;
950 aflowrc << "DEFAULT_AFLOW_FROZSL_MODES_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_FROZSL_MODES_OUT << "\"" << endl;
951 aflowrc << "DEFAULT_AFLOW_FROZSL_EIGEN_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_FROZSL_EIGEN_OUT << "\"" << endl;
952 aflowrc << "DEFAULT_AFLOW_END_OUT=\"" << AFLOWRC_DEFAULT_AFLOW_END_OUT << "\"" << endl;
953 aflowrc << "DEFAULT_AFLOW_PLASMONICS_FILE=\"" << AFLOWRC_DEFAULT_AFLOW_PLASMONICS_FILE << "\"" << endl;
954
955 aflowrc << " " << endl;
956 aflowrc << "// DEFAULT GENERIC MPI " << endl;
957 aflowrc << "MPI_START_DEFAULT=\"" << AFLOWRC_MPI_START_DEFAULT << "\"" << endl;
958 aflowrc << "MPI_STOP_DEFAULT=\"" << AFLOWRC_MPI_STOP_DEFAULT << "\"" << endl;
959 aflowrc << "MPI_COMMAND_DEFAULT=\"" << AFLOWRC_MPI_COMMAND_DEFAULT << "\"" << endl;
960 aflowrc << "MPI_NCPUS_DEFAULT=" << AFLOWRC_MPI_NCPUS_DEFAULT << endl;
961 aflowrc << "MPI_NCPUS_MAX=" << AFLOWRC_MPI_NCPUS_MAX << endl;
962
963 aflowrc << " " << endl;
964 aflowrc << "// DEFAULTS BINARY" << endl;
965 aflowrc << "DEFAULT_VASP_GAMMA_BIN=\"" << AFLOWRC_DEFAULT_VASP_GAMMA_BIN << "\"" << endl;
966 aflowrc << "DEFAULT_VASP_GAMMA_MPI_BIN=\"" << AFLOWRC_DEFAULT_VASP_GAMMA_MPI_BIN << "\"" << endl;
967 aflowrc << "DEFAULT_VASP_BIN=\"" << AFLOWRC_DEFAULT_VASP_BIN << "\"" << endl;
968 aflowrc << "DEFAULT_VASP_MPI_BIN=\"" << AFLOWRC_DEFAULT_VASP_MPI_BIN << "\"" << endl;
969 aflowrc << "DEFAULT_VASP5_BIN=\"" << AFLOWRC_DEFAULT_VASP5_BIN << "\"" << endl;
970 aflowrc << "DEFAULT_VASP5_MPI_BIN=\"" << AFLOWRC_DEFAULT_VASP5_MPI_BIN << "\"" << endl;
971 aflowrc << "DEFAULT_AIMS_BIN=\"" << AFLOWRC_DEFAULT_AIMS_BIN << "\"" << endl;
972
973 aflowrc << " " << endl;
974 aflowrc << "// DEFAULTS POTCARS" << endl;
975 aflowrc << "DEFAULT_VASP_POTCAR_DIRECTORIES=\"" << AFLOWRC_DEFAULT_VASP_POTCAR_DIRECTORIES << "\"" << endl;
976 aflowrc << "DEFAULT_VASP_POTCAR_DATE=\"" << AFLOWRC_DEFAULT_VASP_POTCAR_DATE << "\"" << endl;
977 aflowrc << "DEFAULT_VASP_POTCAR_SUFFIX=\"" << AFLOWRC_DEFAULT_VASP_POTCAR_SUFFIX << "\"" << endl;
978 aflowrc << "DEFAULT_VASP_POTCAR_DATE_POT_LDA=\"" << AFLOWRC_DEFAULT_VASP_POTCAR_DATE_POT_LDA << "\"" << endl;
979 aflowrc << "DEFAULT_VASP_POTCAR_DATE_POT_GGA=\"" << AFLOWRC_DEFAULT_VASP_POTCAR_DATE_POT_GGA << "\"" << endl;
980
981 aflowrc << "DEFAULT_VASP_POTCAR_DIR_POT_LDA=\"" << AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POT_LDA << "\"" << endl;
982 aflowrc << "DEFAULT_VASP_POTCAR_DIR_POT_GGA=\"" << AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POT_GGA << "\"" << endl;
983 aflowrc << "DEFAULT_VASP_POTCAR_DIR_POT_PBE=\"" << AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POT_PBE << "\"" << endl;
984 aflowrc << "DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA=\"" << AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA << "\"" << endl;
985 aflowrc << "DEFAULT_VASP_POTCAR_DIR_POTPAW_GGA=\"" << AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_GGA << "\"" << endl;
986 aflowrc << "DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE=\"" << AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE << "\"" << endl;
987 aflowrc << "DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA_KIN=\"" << AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA_KIN << "\"" << endl;
988 aflowrc << "DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE_KIN=\"" << AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE_KIN << "\"" << endl;
989
990 aflowrc << " " << endl;
991 aflowrc << "// DEFAULTS KPOINTS/DOS" << endl;
992 aflowrc << "DEFAULT_BANDS_GRID=" << AFLOWRC_DEFAULT_BANDS_GRID << endl;
993 aflowrc << "DEFAULT_BANDS_LATTICE=\"" << AFLOWRC_DEFAULT_BANDS_LATTICE << "\"" << endl;
994 aflowrc << "DEFAULT_KSCHEME=\"" << AFLOWRC_DEFAULT_KSCHEME << "\"" << endl;
995 aflowrc << "DEFAULT_KPPRA=" << AFLOWRC_DEFAULT_KPPRA << endl;
996 aflowrc << "DEFAULT_STATIC_KSCHEME=\"" << AFLOWRC_DEFAULT_STATIC_KSCHEME << "\"" << endl;
997 aflowrc << "DEFAULT_KPPRA_STATIC=" << AFLOWRC_DEFAULT_KPPRA_STATIC << endl;
998 aflowrc << "DEFAULT_KPPRA_ICSD=" << AFLOWRC_DEFAULT_KPPRA_ICSD << endl;
999 aflowrc << "DEFAULT_UNARY_BANDS_GRID=" << AFLOWRC_DEFAULT_UNARY_BANDS_GRID << endl;
1000 aflowrc << "DEFAULT_UNARY_KPPRA=" << AFLOWRC_DEFAULT_UNARY_KPPRA << endl;
1001 aflowrc << "DEFAULT_UNARY_KPPRA_STATIC=" << AFLOWRC_DEFAULT_UNARY_KPPRA_STATIC << endl;
1002 aflowrc << "DEFAULT_UNARY_KPPRA_DIELECTRIC=" << AFLOWRC_DEFAULT_UNARY_KPPRA_DIELECTRIC << endl;
1003 aflowrc << "DEFAULT_PHONONS_KSCHEME=\"" << AFLOWRC_DEFAULT_PHONONS_KSCHEME << "\"" << endl;
1004 aflowrc << "DEFAULT_PHONONS_KPPRA=" << AFLOWRC_DEFAULT_PHONONS_KPPRA << endl;
1005 aflowrc << "DEFAULT_DIELECTRIC_KSCHEME=\"" << AFLOWRC_DEFAULT_DIELECTRIC_KSCHEME << "\"" << endl;
1006 aflowrc << "DEFAULT_KPPRA_DIELECTRIC=" << AFLOWRC_DEFAULT_KPPRA_DIELECTRIC << endl;
1007 aflowrc << "DEFAULT_DOS_EMIN=" << AFLOWRC_DEFAULT_DOS_EMIN << endl;
1008 aflowrc << "DEFAULT_DOS_EMAX=" << AFLOWRC_DEFAULT_DOS_EMAX << endl;
1009 aflowrc << "DEFAULT_DOS_SCALE=" << AFLOWRC_DEFAULT_DOS_SCALE << endl;
1010
1011 aflowrc << " " << endl;
1012 aflowrc << "// DEFAULTS PRECISION" << endl;
1013 aflowrc << "DEFAULT_VASP_PREC_ENMAX_LOW=" << AFLOWRC_DEFAULT_VASP_PREC_ENMAX_LOW << endl;
1014 aflowrc << "DEFAULT_VASP_PREC_ENMAX_MEDIUM=" << AFLOWRC_DEFAULT_VASP_PREC_ENMAX_MEDIUM << endl;
1015 aflowrc << "DEFAULT_VASP_PREC_ENMAX_NORMAL=" << AFLOWRC_DEFAULT_VASP_PREC_ENMAX_NORMAL << endl;
1016 aflowrc << "DEFAULT_VASP_PREC_ENMAX_HIGH=" << AFLOWRC_DEFAULT_VASP_PREC_ENMAX_HIGH << endl;
1017 aflowrc << "DEFAULT_VASP_PREC_ENMAX_ACCURATE=" << AFLOWRC_DEFAULT_VASP_PREC_ENMAX_ACCURATE << endl;
1018 aflowrc << "DEFAULT_VASP_ENMAX_MINIMUM=" << AFLOWRC_DEFAULT_VASP_ENMAX_MINIMUM << endl;
1019 aflowrc << "DEFAULT_VASP_SPIN_REMOVE_CUTOFF=" << AFLOWRC_DEFAULT_VASP_SPIN_REMOVE_CUTOFF << endl;
1020 aflowrc << "DEFAULT_VASP_PREC_POTIM=" << AFLOWRC_DEFAULT_VASP_PREC_POTIM << endl;
1021 aflowrc << "DEFAULT_VASP_PREC_EDIFFG=" << AFLOWRC_DEFAULT_VASP_PREC_EDIFFG << endl;
1022
1023 aflowrc << " " << endl;
1024 aflowrc << "// DEFAULTS OPTIONS " << endl;
1025 aflowrc << "DEFAULT_VASP_OUT=\"" << AFLOWRC_DEFAULT_VASP_OUT << "\"" << endl;
1026 aflowrc << "DEFAULT_VASP_EXTERNAL_INCAR=\"" << AFLOWRC_DEFAULT_VASP_EXTERNAL_INCAR << "\"" << endl;
1027 aflowrc << "DEFAULT_VASP_EXTERNAL_POSCAR=\"" << AFLOWRC_DEFAULT_VASP_EXTERNAL_POSCAR << "\"" << endl;
1028 aflowrc << "DEFAULT_VASP_EXTERNAL_POTCAR=\"" << AFLOWRC_DEFAULT_VASP_EXTERNAL_POTCAR << "\"" << endl;
1029 aflowrc << "DEFAULT_VASP_EXTERNAL_KPOINTS=\"" << AFLOWRC_DEFAULT_VASP_EXTERNAL_KPOINTS << "\"" << endl;
1030 aflowrc << "DEFAULT_AIMS_EXTERNAL_CONTROL=\"" << AFLOWRC_DEFAULT_AIMS_EXTERNAL_CONTROL << "\"" << endl;
1031 aflowrc << "DEFAULT_AIMS_EXTERNAL_GEOM=\"" << AFLOWRC_DEFAULT_AIMS_EXTERNAL_GEOM << "\"" << endl;
1032 aflowrc << "DEFAULT_VASP_PSEUDOPOTENTIAL_TYPE=\"" << AFLOWRC_DEFAULT_VASP_PSEUDOPOTENTIAL_TYPE << "\"" << endl;
1033 aflowrc << "DEFAULT_VASP_FORCE_OPTION_RELAX_MODE_SCHEME=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_RELAX_MODE_SCHEME << endl;
1034 aflowrc << "DEFAULT_VASP_FORCE_OPTION_RELAX_COUNT=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_RELAX_COUNT << endl;
1035 aflowrc << "DEFAULT_VASP_FORCE_OPTION_PREC_SCHEME=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_PREC_SCHEME << endl;
1036 aflowrc << "DEFAULT_VASP_FORCE_OPTION_ALGO_SCHEME=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ALGO_SCHEME << endl;
1037 aflowrc << "DEFAULT_VASP_FORCE_OPTION_METAGGA_SCHEME=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_METAGGA_SCHEME << endl;
1038 aflowrc << "DEFAULT_VASP_FORCE_OPTION_IVDW_SCHEME=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_IVDW_SCHEME << endl;
1039 aflowrc << "DEFAULT_VASP_FORCE_OPTION_TYPE_SCHEME=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_TYPE_SCHEME << endl;
1040 aflowrc << "DEFAULT_VASP_FORCE_OPTION_ISMEAR_SCHEME=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ISMEAR_SCHEME << endl;
1041 aflowrc << "DEFAULT_VASP_FORCE_OPTION_ISMEAR_STATIC_SCHEME=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ISMEAR_STATIC_SCHEME << endl;
1042 aflowrc << "DEFAULT_VASP_FORCE_OPTION_ISMEAR_BANDS_SCHEME=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ISMEAR_BANDS_SCHEME << endl;
1043 aflowrc << "DEFAULT_VASP_FORCE_OPTION_SIGMA=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SIGMA << endl;
1044 aflowrc << "DEFAULT_VASP_FORCE_OPTION_SIGMA_STATIC=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SIGMA_STATIC << endl;
1045 aflowrc << "DEFAULT_VASP_FORCE_OPTION_SIGMA_BANDS=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SIGMA_BANDS << endl;
1046 aflowrc << "DEFAULT_VASP_FORCE_OPTION_NELM=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_NELM << endl; // CO20200624
1047 aflowrc << "DEFAULT_VASP_FORCE_OPTION_NELM_STATIC=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_NELM_STATIC << endl; // CO20200624
1048 aflowrc << "MAX_VASP_NELM=" << AFLOWRC_MAX_VASP_NELM << endl; // CO20200624
1049 aflowrc << "DEFAULT_VASP_FORCE_OPTION_ABMIX_SCHEME=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ABMIX_SCHEME << endl;
1050 aflowrc << "DEFAULT_VASP_FORCE_OPTION_SYM=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SYM << endl;
1051 aflowrc << "DEFAULT_VASP_FORCE_OPTION_SPIN=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SPIN << endl;
1052 aflowrc << "DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_1=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_1 << endl;
1053 aflowrc << "DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_2=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_2 << endl;
1054 aflowrc << "DEFAULT_VASP_FORCE_OPTION_BADER=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_BADER << endl;
1055 aflowrc << "DEFAULT_VASP_FORCE_OPTION_BADER_STATIC=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_BADER_STATIC << endl;
1056 aflowrc << "DEFAULT_VASP_FORCE_OPTION_ELF=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ELF << endl;
1057 aflowrc << "DEFAULT_VASP_FORCE_OPTION_AUTO_MAGMOM=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_AUTO_MAGMOM << endl;
1058 aflowrc << "DEFAULT_VASP_FORCE_OPTION_WAVECAR=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_WAVECAR << endl;
1059 aflowrc << "DEFAULT_VASP_FORCE_OPTION_CHGCAR=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_CHGCAR << endl;
1060 aflowrc << "DEFAULT_VASP_FORCE_OPTION_LSCOUPLING=" << AFLOWRC_DEFAULT_VASP_FORCE_OPTION_LSCOUPLING << endl;
1061
1062 aflowrc << " " << endl;
1063 aflowrc << "// AFLOW_LIBRARY AFLOW_PROJECT" << endl;
1064 aflowrc << "DEFAULT_AFLOW_LIBRARY_DIRECTORIES=\"" << AFLOWRC_DEFAULT_AFLOW_LIBRARY_DIRECTORIES << "\"" << endl;
1065 aflowrc << "DEFAULT_AFLOW_PROJECTS_DIRECTORIES=\"" << AFLOWRC_DEFAULT_AFLOW_PROJECTS_DIRECTORIES << "\"" << endl;
1066 aflowrc << "DEFAULT_AFLOWDATA_WEB_DIRECTORY=\"" << AFLOWRC_DEFAULT_AFLOWDATA_WEB_DIRECTORY << "\"" << endl; // CO+ME20200731
1067
1068 aflowrc << " " << endl;
1069 aflowrc << "// DEFAULT PLATON/FINDSYM" << endl;
1070 aflowrc << "DEFAULT_PLATON_P_EQUAL=" << AFLOWRC_DEFAULT_PLATON_P_EQUAL << endl;
1071 aflowrc << "DEFAULT_PLATON_P_EXACT=" << AFLOWRC_DEFAULT_PLATON_P_EXACT << endl;
1072 aflowrc << "DEFAULT_PLATON_P_ANG=" << AFLOWRC_DEFAULT_PLATON_P_ANG << endl;
1073 aflowrc << "DEFAULT_PLATON_P_D1=" << AFLOWRC_DEFAULT_PLATON_P_D1 << endl;
1074 aflowrc << "DEFAULT_PLATON_P_D2=" << AFLOWRC_DEFAULT_PLATON_P_D2 << endl;
1075 aflowrc << "DEFAULT_PLATON_P_D3=" << AFLOWRC_DEFAULT_PLATON_P_D3 << endl;
1076 aflowrc << "DEFAULT_FINDSYM_TOL=" << AFLOWRC_DEFAULT_FINDSYM_TOL << endl;
1077
1078 aflowrc << " " << endl;
1079 aflowrc << "// DEFAULTS GNUPLOT" << endl;
1080 aflowrc << "DEFAULT_GNUPLOT_EPS_FONT=\"" << AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT << "\"" << endl;
1081 aflowrc << "DEFAULT_GNUPLOT_EPS_FONT_BOLD=\"" << AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT_BOLD << "\"" << endl;
1082 aflowrc << "DEFAULT_GNUPLOT_EPS_FONT_ITALICS=\"" << AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT_ITALICS << "\"" << endl;
1083 aflowrc << "DEFAULT_GNUPLOT_EPS_FONT_BOLD_ITALICS=\"" << AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT_BOLD_ITALICS << "\"" << endl;
1084 aflowrc << "DEFAULT_GNUPLOT_PNG_FONT=\"" << AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT << "\"" << endl;
1085 aflowrc << "DEFAULT_GNUPLOT_PNG_FONT_BOLD=\"" << AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT_BOLD << "\"" << endl;
1086 aflowrc << "DEFAULT_GNUPLOT_PNG_FONT_ITALICS=\"" << AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT_ITALICS << "\"" << endl;
1087 aflowrc << "DEFAULT_GNUPLOT_PNG_FONT_BOLD_ITALICS=\"" << AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT_BOLD_ITALICS << "\"" << endl;
1088 aflowrc << "DEFAULT_GNUPLOT_GREEK_FONT=\"" << AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT << "\"" << endl;
1089 aflowrc << "DEFAULT_GNUPLOT_GREEK_FONT_BOLD=\"" << AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT_BOLD << "\"" << endl;
1090 aflowrc << "DEFAULT_GNUPLOT_GREEK_FONT_ITALICS=\"" << AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT_ITALICS << "\"" << endl;
1091 aflowrc << "DEFAULT_GNUPLOT_GREEK_FONT_BOLD_ITALICS=\"" << AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT_BOLD_ITALICS << "\"" << endl;
1092
1093 aflowrc << " " << endl;
1094 aflowrc << "// DEFAULTS CHULL" << endl;
1095 aflowrc << "DEFAULT_CHULL_ALLOWED_DFT_TYPES=\"" << AFLOWRC_DEFAULT_CHULL_ALLOWED_DFT_TYPES << "\" // comma-separated list of dft_types to include (string match)" << endl;
1096 aflowrc << "DEFAULT_CHULL_ALLOW_ALL_FORMATION_ENERGIES=" << AFLOWRC_DEFAULT_CHULL_ALLOW_ALL_FORMATION_ENERGIES << " // 0 - false, 1 - true" << endl;
1097 aflowrc << "DEFAULT_CHULL_COUNT_THRESHOLD_BINARIES=" << AFLOWRC_DEFAULT_CHULL_COUNT_THRESHOLD_BINARIES << " // INT" << endl;
1098 aflowrc << "DEFAULT_CHULL_PERFORM_OUTLIER_ANALYSIS=" << AFLOWRC_DEFAULT_CHULL_PERFORM_OUTLIER_ANALYSIS << " // 0 - false, 1 - true" << endl;
1099 aflowrc << "DEFAULT_CHULL_OUTLIER_ANALYSIS_COUNT_THRESHOLD_BINARIES=" << AFLOWRC_DEFAULT_CHULL_OUTLIER_ANALYSIS_COUNT_THRESHOLD_BINARIES << " // INT" << endl;
1100 aflowrc << "DEFAULT_CHULL_OUTLIER_MULTIPLIER=" << AFLOWRC_DEFAULT_CHULL_OUTLIER_MULTIPLIER << " // DOUBLE" << endl;
1101 aflowrc << "DEFAULT_CHULL_IGNORE_KNOWN_ILL_CONVERGED=" << AFLOWRC_DEFAULT_CHULL_IGNORE_KNOWN_ILL_CONVERGED << " // 0 - false (NOT recommended), 1 - true" << endl;
1102 aflowrc << "DEFAULT_CHULL_LATEX_BANNER=" << AFLOWRC_DEFAULT_CHULL_LATEX_BANNER << " // 0 - no banner, 1 - full banner, 2 - small banner" << endl;
1103 aflowrc << "DEFAULT_CHULL_LATEX_COMPOUNDS_COLUMN=" << AFLOWRC_DEFAULT_CHULL_LATEX_COMPOUNDS_COLUMN << " // 0 - false, 1 - true" << endl;
1104 aflowrc << "DEFAULT_CHULL_LATEX_STOICH_HEADER=" << AFLOWRC_DEFAULT_CHULL_LATEX_STOICH_HEADER << " // 0 - false, 1 - true" << endl;
1105 aflowrc << "DEFAULT_CHULL_LATEX_PLOT_UNARIES=" << AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_UNARIES << " // 0 - false, 1 - true" << endl;
1106 aflowrc << "DEFAULT_CHULL_LATEX_PLOT_OFF_HULL=" << AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_OFF_HULL << " // -1 - default based on dimension/filter_by settings, 0 - false, 1 - true" << endl;
1107 aflowrc << "DEFAULT_CHULL_LATEX_PLOT_UNSTABLE=" << AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_UNSTABLE << " // 0 - false, 1 - true" << endl;
1108 aflowrc << "DEFAULT_CHULL_LATEX_FILTER_SCHEME=\"" << AFLOWRC_DEFAULT_CHULL_LATEX_FILTER_SCHEME << "\"" << " // Z-axis (also Energy-axis) or Distance; only reads first letter (case-insensitive)" << endl;
1109 aflowrc << "DEFAULT_CHULL_LATEX_FILTER_VALUE=" << AFLOWRC_DEFAULT_CHULL_LATEX_FILTER_VALUE << " // DOUBLE (filter scheme must be set)" << endl;
1110 aflowrc << "DEFAULT_CHULL_LATEX_COLOR_BAR=" << AFLOWRC_DEFAULT_CHULL_LATEX_COLOR_BAR << " // 0 - false, 1 - true" << endl;
1111 aflowrc << "DEFAULT_CHULL_LATEX_HEAT_MAP=" << AFLOWRC_DEFAULT_CHULL_LATEX_HEAT_MAP << " // 0 - false, 1 - true" << endl;
1112 aflowrc << "DEFAULT_CHULL_LATEX_COLOR_GRADIENT=" << AFLOWRC_DEFAULT_CHULL_LATEX_COLOR_GRADIENT << " // 0 - false, 1 - true" << endl;
1113 aflowrc << "DEFAULT_CHULL_LATEX_COLOR_MAP=\"" << AFLOWRC_DEFAULT_CHULL_LATEX_COLOR_MAP << "\"" << " // default - rgb(0pt)=(0,0,1); rgb(63pt)=(1,0.644,0) (latex pgfplots color maps)"
1114 << endl; //: http://www.phy.ntnu.edu.tw/demolab/doc/texlive-pictures-doc/latex/pgfplots/pgfplots.pdf page 58)" << endl; //the url confuses RemoveComment(), perhaps we recursive remove comments? (might be dangerous)
1115 aflowrc << "DEFAULT_CHULL_LATEX_TERNARY_LABEL_COLOR=\"" << AFLOWRC_DEFAULT_CHULL_LATEX_TERNARY_LABEL_COLOR << "\"" << " // white, black, red, green, blue, cyan, magenta, or yellow" << endl;
1116 aflowrc << "DEFAULT_CHULL_LATEX_REVERSE_AXIS=" << AFLOWRC_DEFAULT_CHULL_LATEX_REVERSE_AXIS << " // 0 - false, 1 - true" << endl;
1117 aflowrc << "DEFAULT_CHULL_LATEX_FACET_LINE_DROP_SHADOW=" << AFLOWRC_DEFAULT_CHULL_LATEX_FACET_LINE_DROP_SHADOW << " // 0 - false, 1 - true" << endl;
1118 aflowrc << "DEFAULT_CHULL_LATEX_LINKS=" << AFLOWRC_DEFAULT_CHULL_LATEX_LINKS << " // 0 - no links whatsoever, 1 - internal and external links, 2 - external links only, 3 - internal links only" << endl;
1119 aflowrc << "DEFAULT_CHULL_LATEX_LABEL_NAME=\"" << AFLOWRC_DEFAULT_CHULL_LATEX_LABEL_NAME << "\""
1120 << " // Compound, Prototype, Both (Compound and Prototype), ICSD, or None; only reads first letter (case-insensitive)" << endl;
1121 aflowrc << "DEFAULT_CHULL_LATEX_META_LABELS=" << AFLOWRC_DEFAULT_CHULL_LATEX_META_LABELS << " // 0 - false, 1 - true" << endl;
1122 aflowrc << "DEFAULT_CHULL_LATEX_LABELS_OFF_HULL=" << AFLOWRC_DEFAULT_CHULL_LATEX_LABELS_OFF_HULL << " // 0 - false, 1 - true" << endl;
1123 aflowrc << "DEFAULT_CHULL_LATEX_PLOT_REDUCED_COMPOSITION=" << AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_REDUCED_COMPOSITION << " // -1 - default based on dimension/label settings, 0 - false, 1 - true" << endl;
1124 aflowrc << "DEFAULT_CHULL_LATEX_HELVETICA_FONT=" << AFLOWRC_DEFAULT_CHULL_LATEX_HELVETICA_FONT << " // 0 - false, 1 - true" << endl;
1125 aflowrc << "DEFAULT_CHULL_LATEX_FONT_SIZE=\"" << AFLOWRC_DEFAULT_CHULL_LATEX_FONT_SIZE << "\""
1126 << "// tiny, scriptsize, footnotesize, small, normalsize, large (default), Large (default large), LARGE, huge (default large Helvetica), or Huge; fontsize{5}{7}\\\\selectfont also works" << endl;
1127 aflowrc << "DEFAULT_CHULL_LATEX_ROTATE_LABELS=" << AFLOWRC_DEFAULT_CHULL_LATEX_ROTATE_LABELS << " // 0 - false, 1 - true" << endl;
1128 aflowrc << "DEFAULT_CHULL_LATEX_BOLD_LABELS=" << AFLOWRC_DEFAULT_CHULL_LATEX_BOLD_LABELS << " // -1 - default: no bold unless the compound is a ternary, 0 - false, 1 - true" << endl;
1129 aflowrc << "DEFAULT_CHULL_PNG_RESOLUTION=" << AFLOWRC_DEFAULT_CHULL_PNG_RESOLUTION << " // INT" << endl;
1130
1131 aflowrc << " " << endl; // CO20190628
1132 aflowrc << "// DEFAULTS GFA" << endl; // CO20190628
1133 aflowrc << "DEFAULT_GFA_FORMATION_ENTHALPY_CUTOFF=" << AFLOWRC_DEFAULT_GFA_FORMATION_ENTHALPY_CUTOFF << " // DOUBLE in eV" << endl; // CO20190628
1134
1135 aflowrc << " " << endl;
1136 aflowrc << "// DEFAULTS ARUN" << endl;
1137 aflowrc << "ARUN_DIRECTORY_PREFIX=\"" << AFLOWRC_ARUN_DIRECTORY_PREFIX << "\"" << endl;
1138
1139 aflowrc << " " << endl;
1140 aflowrc << "// DEFAULTS POCC" << endl;
1141 aflowrc << "DEFAULT_POCC_STRUCTURE_GENERATION_ALGO=\"" << AFLOWRC_DEFAULT_POCC_STRUCTURE_GENERATION_ALGO << "\"" << " // UFF" << endl;
1142 aflowrc << "DEFAULT_POCC_TEMPERATURE_STRING=\"" << AFLOWRC_DEFAULT_POCC_TEMPERATURE_STRING << "\"" << endl;
1143 aflowrc << "DEFAULT_POCC_EXCLUDE_UNSTABLE=" << AFLOWRC_DEFAULT_POCC_EXCLUDE_UNSTABLE << endl; // ME20210927
1144 aflowrc << "DEFAULT_POCC_SITE_TOL=" << AFLOWRC_DEFAULT_POCC_SITE_TOL << endl;
1145 aflowrc << "DEFAULT_POCC_STOICH_TOL=" << AFLOWRC_DEFAULT_POCC_STOICH_TOL << endl;
1146 aflowrc << "DEFAULT_UFF_BONDING_DISTANCE=" << AFLOWRC_DEFAULT_UFF_BONDING_DISTANCE << endl;
1147 aflowrc << "DEFAULT_UFF_ENERGY_TOLERANCE=" << AFLOWRC_DEFAULT_UFF_ENERGY_TOLERANCE << endl;
1148 aflowrc << "DEFAULT_UFF_CLUSTER_RADIUS=" << AFLOWRC_DEFAULT_UFF_CLUSTER_RADIUS << endl;
1149 aflowrc << "DEFAULT_POCC_RDF_RMAX=" << AFLOWRC_DEFAULT_POCC_RDF_RMAX << endl;
1150 aflowrc << "DEFAULT_POCC_RDF_NBINS=" << AFLOWRC_DEFAULT_POCC_RDF_NBINS << endl;
1151 aflowrc << "DEFAULT_POCC_PERFORM_ROBUST_STRUCTURE_COMPARISON=" << AFLOWRC_DEFAULT_POCC_PERFORM_ROBUST_STRUCTURE_COMPARISON << endl;
1152 aflowrc << "DEFAULT_POCC_WRITE_OUT_ALL_SUPERCELLS=" << AFLOWRC_DEFAULT_POCC_WRITE_OUT_ALL_SUPERCELLS << endl;
1153 aflowrc << "POCC_FILE_PREFIX=\"" << AFLOWRC_POCC_FILE_PREFIX << "\"" << endl;
1154 aflowrc << "POCC_OUT_FILE=\"" << AFLOWRC_POCC_OUT_FILE << "\"" << endl;
1155 aflowrc << "POCC_APL_OUT_FILE=\"" << AFLOWRC_POCC_APL_OUT_FILE << "\"" << endl; // ME20210927
1156 aflowrc << "POCC_ALL_SUPERCELLS_FILE=\"" << AFLOWRC_POCC_ALL_SUPERCELLS_FILE << "\"" << endl;
1157 aflowrc << "POCC_UNIQUE_SUPERCELLS_FILE=\"" << AFLOWRC_POCC_UNIQUE_SUPERCELLS_FILE << "\"" << endl;
1158 aflowrc << "POCC_ALL_HNF_MATRICES_FILE=\"" << AFLOWRC_POCC_ALL_HNF_MATRICES_FILE << "\"" << endl;
1159 aflowrc << "POCC_ALL_SITE_CONFIGURATIONS_FILE=\"" << AFLOWRC_POCC_ALL_SITE_CONFIGURATIONS_FILE << "\"" << endl;
1160 aflowrc << "POCC_DOSCAR_FILE=\"" << AFLOWRC_POCC_DOSCAR_FILE << "\"" << endl;
1161 aflowrc << "POCC_PHDOSCAR_FILE=\"" << AFLOWRC_POCC_PHDOSCAR_FILE << "\"" << endl; // ME20210927
1162 aflowrc << "POCC_ANIONS_LIST=\"" << AFLOWRC_POCC_ANIONS_LIST << "\"" << endl;
1163
1164 aflowrc << " " << endl;
1165 aflowrc << "// DEFAULTS APL" << endl;
1166 aflowrc << "DEFAULT_APL_PREC=\"" << AFLOWRC_DEFAULT_APL_PREC << "\"" << endl;
1167 aflowrc << "DEFAULT_APL_ENGINE=\"" << AFLOWRC_DEFAULT_APL_ENGINE << "\"" << endl;
1168 aflowrc << "DEFAULT_APL_HIBERNATE=" << AFLOWRC_DEFAULT_APL_HIBERNATE << endl;
1169 aflowrc << "DEFAULT_APL_MINSHELL=" << AFLOWRC_DEFAULT_APL_MINSHELL << endl;
1170 aflowrc << "DEFAULT_APL_MINATOMS=" << AFLOWRC_DEFAULT_APL_MINATOMS << endl;
1171 aflowrc << "DEFAULT_APL_POLAR=" << AFLOWRC_DEFAULT_APL_POLAR << endl;
1172 aflowrc << "DEFAULT_APL_DMAG=" << AFLOWRC_DEFAULT_APL_DMAG << endl;
1173 aflowrc << "DEFAULT_APL_DXYZONLY=" << AFLOWRC_DEFAULT_APL_DXYZONLY << endl;
1174 aflowrc << "DEFAULT_APL_DSYMMETRIZE=" << AFLOWRC_DEFAULT_APL_DSYMMETRIZE << endl;
1175 aflowrc << "DEFAULT_APL_DINEQUIV_ONLY=" << AFLOWRC_DEFAULT_APL_DINEQUIV_ONLY << endl;
1176 aflowrc << "DEFAULT_APL_DPM=\"" << AFLOWRC_DEFAULT_APL_DPM << "\"" << endl;
1177 aflowrc << "DEFAULT_APL_RELAX=" << AFLOWRC_DEFAULT_APL_RELAX << endl;
1178 aflowrc << "DEFAULT_APL_RELAX_COMMENSURATE=" << AFLOWRC_DEFAULT_APL_RELAX_COMMENSURATE << endl; // ME20200427
1179 aflowrc << "DEFAULT_APL_ZEROSTATE=" << AFLOWRC_DEFAULT_APL_ZEROSTATE << endl;
1180 aflowrc << "DEFAULT_APL_ZEROSTATE_CHGCAR=" << AFLOWRC_DEFAULT_APL_ZEROSTATE_CHGCAR << endl; // ME20191029
1181 aflowrc << "DEFAULT_APL_USE_LEPSILON=" << AFLOWRC_DEFAULT_APL_USE_LEPSILON << endl;
1182 aflowrc << "DEFAULT_APL_FREQFORMAT=\"" << AFLOWRC_DEFAULT_APL_FREQFORMAT << "\"" << endl;
1183 aflowrc << "DEFAULT_APL_DC=" << AFLOWRC_DEFAULT_APL_DC << endl;
1184 aflowrc << "DEFAULT_APL_DCPATH=\"" << AFLOWRC_DEFAULT_APL_DCPATH << "\"" << endl;
1185 aflowrc << "DEFAULT_APL_DCPOINTS=" << AFLOWRC_DEFAULT_APL_DCPOINTS << endl; // CO20181226
1186 aflowrc << "DEFAULT_APL_DOS=" << AFLOWRC_DEFAULT_APL_DOS << endl;
1187 aflowrc << "DEFAULT_APL_DOSMETHOD=\"" << AFLOWRC_DEFAULT_APL_DOSMETHOD << "\"" << endl;
1188 aflowrc << "DEFAULT_APL_DOSMESH=\"" << AFLOWRC_DEFAULT_APL_DOSMESH << "\"" << endl;
1189 aflowrc << "DEFAULT_APL_DOSPOINTS=" << AFLOWRC_DEFAULT_APL_DOSPOINTS << endl;
1190 aflowrc << "DEFAULT_APL_DOSSMEAR=" << AFLOWRC_DEFAULT_APL_DOSSMEAR << endl;
1191 aflowrc << "DEFAULT_APL_DOS_PROJECT=" << AFLOWRC_DEFAULT_APL_DOS_PROJECT << endl; // ME20200421
1192 aflowrc << "DEFAULT_APL_TP=" << AFLOWRC_DEFAULT_APL_TP << endl;
1193 aflowrc << "DEFAULT_APL_DISPLACEMENTS=" << AFLOWRC_DEFAULT_APL_DISPLACEMENTS << endl; // ME20200421
1194 aflowrc << "DEFAULT_APL_TPT=\"" << AFLOWRC_DEFAULT_APL_TPT << "\"" << endl;
1195 aflowrc << "DEFAULT_APL_GVEL=" << AFLOWRC_DEFAULT_APL_GVEL << endl; // ME20200517
1196 aflowrc << "DEFAULT_APL_FILE_PREFIX=\"" << AFLOWRC_DEFAULT_APL_FILE_PREFIX << "\"" << endl;
1197 aflowrc << "DEFAULT_APL_OUT_FILE=\"" << AFLOWRC_DEFAULT_APL_OUT_FILE << "\"" << endl; // ME20210927
1198 aflowrc << "DEFAULT_APL_PDIS_FILE=\"" << AFLOWRC_DEFAULT_APL_PDIS_FILE << "\"" << endl;
1199 aflowrc << "DEFAULT_APL_PDOS_FILE=\"" << AFLOWRC_DEFAULT_APL_PDOS_FILE << "\"" << endl;
1200 aflowrc << "DEFAULT_APL_THERMO_FILE=\"" << AFLOWRC_DEFAULT_APL_THERMO_FILE << "\"" << endl;
1201 aflowrc << "DEFAULT_APL_THERMO_JSON=\"" << AFLOWRC_DEFAULT_APL_THERMO_JSON << "\"" << endl; // ME20211019
1202 aflowrc << "DEFAULT_APL_DYNMAT_FILE=\"" << AFLOWRC_DEFAULT_APL_DYNMAT_FILE << "\"" << endl;
1203 aflowrc << "DEFAULT_APL_HARMIFC_FILE=\"" << AFLOWRC_DEFAULT_APL_HARMIFC_FILE << "\"" << endl;
1204 aflowrc << "DEFAULT_APL_POLAR_FILE=\"" << AFLOWRC_DEFAULT_APL_POLAR_FILE << "\"" << endl; // ME20200415
1205 aflowrc << "DEFAULT_APL_HSKPTS_FILE=\"" << AFLOWRC_DEFAULT_APL_HSKPTS_FILE << "\"" << endl;
1206 aflowrc << "DEFAULT_APL_MSQRDISP_FILE=\"" << AFLOWRC_DEFAULT_APL_MSQRDISP_FILE << "\"" << endl; // ME20200329
1207 aflowrc << "DEFAULT_APL_GVEL_FILE=\"" << AFLOWRC_DEFAULT_APL_GVEL_FILE << "\"" << endl; // ME20200517
1208 // ME20190614 BEGIN
1209 aflowrc << "DEFAULT_APL_PHDOSCAR_FILE=\"" << AFLOWRC_DEFAULT_APL_PHDOSCAR_FILE << "\"" << endl;
1210 aflowrc << "DEFAULT_APL_PHPOSCAR_FILE=\"" << AFLOWRC_DEFAULT_APL_PHPOSCAR_FILE << "\"" << endl;
1211 aflowrc << "DEFAULT_APL_PHKPOINTS_FILE=\"" << AFLOWRC_DEFAULT_APL_PHKPOINTS_FILE << "\"" << endl;
1212 aflowrc << "DEFAULT_APL_PHEIGENVAL_FILE=\"" << AFLOWRC_DEFAULT_APL_PHEIGENVAL_FILE << "\"" << endl;
1213 // ME20190614 END
1214 aflowrc << "DEFAULT_APL_STATE_FILE=\"" << AFLOWRC_DEFAULT_APL_STATE_FILE << "\"" << endl; // ME20200224
1215 // ME20200329 BEGIN
1216 aflowrc << "DEFAULT_APL_ADISP_SCENE_FORMAT=\"" << AFLOWRC_DEFAULT_APL_ADISP_SCENE_FORMAT << "\"" << endl;
1217 aflowrc << "DEFAULT_APL_ADISP_AMPLITUDE=" << AFLOWRC_DEFAULT_APL_ADISP_AMPLITUDE << endl;
1218 aflowrc << "DEFAULT_APL_ADISP_NSTEPS=" << AFLOWRC_DEFAULT_APL_ADISP_NSTEPS << endl;
1219 aflowrc << "DEFAULT_APL_ADISP_NPERIODS=" << AFLOWRC_DEFAULT_APL_ADISP_NPERIODS << endl;
1220 // ME20200329 END
1221
1222 aflowrc << " " << endl;
1223 aflowrc << "// DEFAULTS QHA" << endl;
1224 aflowrc << "DEFAULT_QHA_MODE=\"" << AFLOWRC_DEFAULT_QHA_MODE << "\"" << endl;
1225 aflowrc << "DEFAULT_QHA_EOS=" << AFLOWRC_DEFAULT_QHA_EOS << endl;
1226 aflowrc << "DEFAULT_QHA_EOS_DISTORTION_RANGE=\"" << AFLOWRC_DEFAULT_QHA_EOS_DISTORTION_RANGE << "\"" << endl;
1227 aflowrc << "DEFAULT_QHA_EOS_MODEL=\"" << AFLOWRC_DEFAULT_QHA_EOS_MODEL << "\"" << endl; // AS20200818
1228 aflowrc << "DEFAULT_QHA_GP_DISTORTION=" << AFLOWRC_DEFAULT_QHA_GP_DISTORTION << endl;
1229 aflowrc << "DEFAULT_QHA_TAYLOR_EXPANSION_ORDER=" << AFLOWRC_DEFAULT_QHA_TAYLOR_EXPANSION_ORDER << endl; // AS20200602
1230 aflowrc << "DEFAULT_QHA_INCLUDE_ELEC_CONTRIB=" << AFLOWRC_DEFAULT_QHA_INCLUDE_ELEC_CONTRIB << endl;
1231 aflowrc << "DEFAULT_QHA_SOMMERFELD_EXPANSION=" << AFLOWRC_DEFAULT_QHA_SOMMERFELD_EXPANSION << endl; // AS20200528
1232 aflowrc << "DEFAULT_QHA_PDIS_T=\"" << AFLOWRC_DEFAULT_QHA_PDIS_T << "\"" << endl;
1233 // AS20200508 BEGIN
1234 aflowrc << "DEFAULT_QHA_GP_FINITE_DIFF=" << AFLOWRC_DEFAULT_QHA_GP_FINITE_DIFF << endl;
1235 aflowrc << "DEFAULT_QHA_IGNORE_IMAGINARY=" << AFLOWRC_DEFAULT_QHA_IGNORE_IMAGINARY << endl;
1236 aflowrc << "DEFAULT_QHA_RELAX_IONS_CELL=" << AFLOWRC_DEFAULT_QHA_RELAX_IONS_CELL << endl; // AS20201123
1237 aflowrc << "DEFAULT_QHA_FILE_PREFIX=\"" << AFLOWRC_DEFAULT_QHA_FILE_PREFIX << "\"" << endl;
1238 // AS20200709 BEGIN
1239 aflowrc << "DEFAULT_QHA3P_FILE_PREFIX=\"" << AFLOWRC_DEFAULT_QHA3P_FILE_PREFIX << "\"" << endl;
1240 aflowrc << "DEFAULT_QHANP_FILE_PREFIX=\"" << AFLOWRC_DEFAULT_QHANP_FILE_PREFIX << "\"" << endl;
1241 aflowrc << "DEFAULT_SCQHA_FILE_PREFIX=\"" << AFLOWRC_DEFAULT_SCQHA_FILE_PREFIX << "\"" << endl;
1242 // AS20200709 END
1243 aflowrc << "DEFAULT_QHA_GP_PATH_FILE=\"" << AFLOWRC_DEFAULT_QHA_GP_PATH_FILE << "\"" << endl;
1244 aflowrc << "DEFAULT_QHA_GP_MESH_FILE=\"" << AFLOWRC_DEFAULT_QHA_GP_MESH_FILE << "\"" << endl;
1245 aflowrc << "DEFAULT_QHA_GP_AVG_FILE=\"" << AFLOWRC_DEFAULT_QHA_GP_AVG_FILE << "\"" << endl;
1246 aflowrc << "DEFAULT_QHA_THERMO_FILE=\"" << AFLOWRC_DEFAULT_QHA_THERMO_FILE << "\"" << endl;
1247 aflowrc << "DEFAULT_QHA_FREQS_FILE=\"" << AFLOWRC_DEFAULT_QHA_FREQS_FILE << "\"" << endl;
1248 aflowrc << "DEFAULT_QHA_FVT_FILE=\"" << AFLOWRC_DEFAULT_QHA_FVT_FILE << "\"" << endl;
1249 // AS20200508 END
1250 aflowrc << "DEFAULT_QHA_COEFF_FILE=\"" << AFLOWRC_DEFAULT_QHA_COEFF_FILE << "\"" << endl; // AS20210517
1251 aflowrc << "DEFAULT_QHA_IMAG_FILE=\"" << AFLOWRC_DEFAULT_QHA_IMAG_FILE << "\"" << endl; // AS20210517
1252 aflowrc << "DEFAULT_QHA_PDIS_FILE=\"" << AFLOWRC_DEFAULT_QHA_PDIS_FILE << "\"" << endl; // AS20201022
1253 aflowrc << "DEFAULT_QHA_PDOS_FILE=\"" << AFLOWRC_DEFAULT_QHA_PDOS_FILE << "\"" << endl; // AS20201201
1254 aflowrc << "DEFAULT_QHA_KPOINTS_FILE=\"" << AFLOWRC_DEFAULT_QHA_KPOINTS_FILE << "\"" << endl; // AS20201112
1255 // AS20210914 BEGIN
1256 aflowrc << "DEFAULT_POCC_QHA_THERMO_FILE=\"" << AFLOWRC_DEFAULT_POCC_QHA_THERMO_FILE << "\"" << endl;
1257 aflowrc << "DEFAULT_POCC_QHA_AVGTHERMO_FILE=\"" << AFLOWRC_DEFAULT_POCC_QHA_AVGTHERMO_FILE << "\"" << endl;
1258 // AS20210914 END
1259
1260 aflowrc << " " << endl;
1261 aflowrc << "// DEFAULTS AAPL" << endl;
1262 aflowrc << "DEFAULT_AAPL_BTE=\"" << AFLOWRC_DEFAULT_AAPL_BTE << "\"" << endl;
1263 //[ME20181226]aflowrc << "DEFAULT_AAPL_BZMETHOD=\"" << AFLOWRC_DEFAULT_AAPL_BZMETHOD << "\"" << endl;
1264 aflowrc << "DEFAULT_AAPL_FOURTH_ORDER=" << AFLOWRC_DEFAULT_AAPL_FOURTH_ORDER << endl;
1265 aflowrc << "DEFAULT_AAPL_CUT_RAD=\"" << AFLOWRC_DEFAULT_AAPL_CUT_RAD << "\"" << endl;
1266 aflowrc << "DEFAULT_AAPL_CUT_SHELL=\"" << AFLOWRC_DEFAULT_AAPL_CUT_SHELL << "\"" << endl;
1267 aflowrc << "DEFAULT_AAPL_THERMALGRID=\"" << AFLOWRC_DEFAULT_AAPL_THERMALGRID << "\"" << endl;
1268 aflowrc << "DEFAULT_AAPL_TCT=\"" << AFLOWRC_DEFAULT_AAPL_TCT << "\"" << endl;
1269 aflowrc << "DEFAULT_AAPL_SUMRULE=" << AFLOWRC_DEFAULT_AAPL_SUMRULE << endl;
1270 aflowrc << "DEFAULT_AAPL_SUMRULE_MAX_ITER=" << AFLOWRC_DEFAULT_AAPL_SUMRULE_MAX_ITER << endl;
1271 aflowrc << "DEFAULT_AAPL_MIXING_COEFFICIENT=" << AFLOWRC_DEFAULT_AAPL_MIXING_COEFFICIENT << endl;
1272 aflowrc << "DEFAULT_AAPL_ISOTOPE=" << AFLOWRC_DEFAULT_AAPL_ISOTOPE << endl;
1273 aflowrc << "DEFAULT_AAPL_BOUNDARY=" << AFLOWRC_DEFAULT_AAPL_BOUNDARY << endl;
1274 aflowrc << "DEFAULT_AAPL_CUMULATIVE=" << AFLOWRC_DEFAULT_AAPL_CUMULATIVEK << endl;
1275 aflowrc << "DEFAULT_AAPL_NANO_SIZE=" << AFLOWRC_DEFAULT_AAPL_NANO_SIZE << endl;
1276 aflowrc << "DEFAULT_AAPL_FILE_PREFIX=\"" << AFLOWRC_DEFAULT_AAPL_FILE_PREFIX << "\"" << endl;
1277 aflowrc << "DEFAULT_AAPL_IRRQPTS_FILE=\"" << AFLOWRC_DEFAULT_AAPL_IRRQPTS_FILE << "\"" << endl;
1278 aflowrc << "DEFAULT_AAPL_GVEL_FILE=\"" << AFLOWRC_DEFAULT_AAPL_GVEL_FILE << "\"" << endl;
1279 aflowrc << "DEFAULT_AAPL_PS_FILE=\"" << AFLOWRC_DEFAULT_AAPL_PS_FILE << "\"" << endl; // ME20191104
1280 aflowrc << "DEFAULT_AAPL_GRUENEISEN_FILE=\"" << AFLOWRC_DEFAULT_AAPL_GRUENEISEN_FILE << "\"" << endl; // ME20191104
1281 aflowrc << "DEFAULT_AAPL_RATES_FILE=\"" << AFLOWRC_DEFAULT_AAPL_RATES_FILE << "\"" << endl;
1282 aflowrc << "DEFAULT_AAPL_RATES_3RD_FILE=\"" << AFLOWRC_DEFAULT_AAPL_RATES_3RD_FILE << "\"" << endl;
1283 aflowrc << "DEFAULT_AAPL_RATES_4TH_FILE=\"" << AFLOWRC_DEFAULT_AAPL_RATES_4TH_FILE << "\"" << endl;
1284 aflowrc << "DEFAULT_AAPL_ISOTOPE_FILE=\"" << AFLOWRC_DEFAULT_AAPL_ISOTOPE_FILE << "\"" << endl;
1285 aflowrc << "DEFAULT_AAPL_BOUNDARY_FILE=\"" << AFLOWRC_DEFAULT_AAPL_BOUNDARY_FILE << "\"" << endl;
1286 aflowrc << "DEFAULT_AAPL_TCOND_FILE=\"" << AFLOWRC_DEFAULT_AAPL_TCOND_FILE << "\"" << endl;
1287
1288 aflowrc << " " << endl;
1289 aflowrc << "// DEFAULTS AEL" << endl;
1290 aflowrc << "DEFAULT_AEL_STRAIN_SYMMETRY=" << AFLOWRC_DEFAULT_AEL_STRAIN_SYMMETRY << endl;
1291 aflowrc << "DEFAULT_AEL_NNORMAL_STRAINS=" << AFLOWRC_DEFAULT_AEL_NNORMAL_STRAINS << endl;
1292 aflowrc << "DEFAULT_AEL_NSHEAR_STRAINS=" << AFLOWRC_DEFAULT_AEL_NSHEAR_STRAINS << endl;
1293 aflowrc << "DEFAULT_AEL_NORMAL_STRAIN_STEP=" << AFLOWRC_DEFAULT_AEL_NORMAL_STRAIN_STEP << endl;
1294 aflowrc << "DEFAULT_AEL_SHEAR_STRAIN_STEP=" << AFLOWRC_DEFAULT_AEL_SHEAR_STRAIN_STEP << endl;
1295 aflowrc << "DEFAULT_AEL_ORIGIN_STRAIN_CALC=" << AFLOWRC_DEFAULT_AEL_ORIGIN_STRAIN_CALC << endl;
1296 aflowrc << "DEFAULT_AEL_ORIGIN_STRAIN_FIT=" << AFLOWRC_DEFAULT_AEL_ORIGIN_STRAIN_FIT << endl;
1297 aflowrc << "DEFAULT_AEL_RELAXED_STRUCT_FIT=" << AFLOWRC_DEFAULT_AEL_RELAXED_STRUCT_FIT << endl;
1298 aflowrc << "DEFAULT_AEL_NEG_STRAINS=" << AFLOWRC_DEFAULT_AEL_NEG_STRAINS << endl;
1299 aflowrc << "DEFAULT_AEL_NIND_STRAIN_DIRS=" << AFLOWRC_DEFAULT_AEL_NIND_STRAIN_DIRS << endl;
1300 aflowrc << "DEFAULT_AEL_VASPSYM=" << AFLOWRC_DEFAULT_AEL_VASPSYM << endl;
1301 aflowrc << "DEFAULT_AEL_PRECACC_ALGONORM=" << AFLOWRC_DEFAULT_AEL_PRECACC_ALGONORM << endl;
1302 aflowrc << "DEFAULT_AEL_VASPRUNXML_STRESS=" << AFLOWRC_DEFAULT_AEL_VASPRUNXML_STRESS << endl;
1303 aflowrc << "DEFAULT_AEL_AUTOSKIP_FAILED_ARUNS=" << AFLOWRC_DEFAULT_AEL_AUTOSKIP_FAILED_ARUNS << endl;
1304 aflowrc << "DEFAULT_AEL_SKIP_ARUNS_MAX=" << AFLOWRC_DEFAULT_AEL_SKIP_ARUNS_MAX << endl;
1305 aflowrc << "DEFAULT_AEL_CHECK_ELASTIC_SYMMETRY=" << AFLOWRC_DEFAULT_AEL_CHECK_ELASTIC_SYMMETRY << endl;
1306 aflowrc << "DEFAULT_AEL_SYMMETRIZE=" << AFLOWRC_DEFAULT_AEL_SYMMETRIZE << endl;
1307 aflowrc << "DEFAULT_AEL_FILE_PREFIX=\"" << AFLOWRC_DEFAULT_AEL_FILE_PREFIX << "\"" << endl;
1308 aflowrc << "DEFAULT_AEL_WRITE_FULL_RESULTS=" << AFLOWRC_DEFAULT_AEL_WRITE_FULL_RESULTS << endl;
1309 aflowrc << "DEFAULT_AEL_DIRNAME_ARUN=" << AFLOWRC_DEFAULT_AEL_DIRNAME_ARUN << endl;
1310
1311 aflowrc << " " << endl;
1312 aflowrc << "// DEFAULTS AGL" << endl;
1313 aflowrc << "DEFAULT_AGL_AEL_POISSON_RATIO=" << AFLOWRC_DEFAULT_AGL_AEL_POISSON_RATIO << endl;
1314 aflowrc << "DEFAULT_AGL_NSTRUCTURES=" << AFLOWRC_DEFAULT_AGL_NSTRUCTURES << endl;
1315 aflowrc << "DEFAULT_AGL_STRAIN_STEP=" << AFLOWRC_DEFAULT_AGL_STRAIN_STEP << endl;
1316 aflowrc << "DEFAULT_AGL_AUTOSKIP_FAILED_ARUNS=" << AFLOWRC_DEFAULT_AGL_AUTOSKIP_FAILED_ARUNS << endl;
1317 aflowrc << "DEFAULT_AGL_SKIP_ARUNS_MAX=" << AFLOWRC_DEFAULT_AEL_SKIP_ARUNS_MAX << endl;
1318 aflowrc << "DEFAULT_AGL_NTEMPERATURE=" << AFLOWRC_DEFAULT_AGL_NTEMPERATURE << endl;
1319 aflowrc << "DEFAULT_AGL_STEMPERATURE=" << AFLOWRC_DEFAULT_AGL_STEMPERATURE << endl;
1320 aflowrc << "DEFAULT_AGL_NPRESSURE=" << AFLOWRC_DEFAULT_AGL_NPRESSURE << endl;
1321 aflowrc << "DEFAULT_AGL_SPRESSURE=" << AFLOWRC_DEFAULT_AGL_SPRESSURE << endl;
1322 aflowrc << "DEFAULT_AGL_POISSON_RATIO=" << AFLOWRC_DEFAULT_AGL_POISSON_RATIO << endl;
1323 aflowrc << "DEFAULT_AGL_IEOS=" << AFLOWRC_DEFAULT_AGL_IEOS << endl;
1324 aflowrc << "DEFAULT_AGL_IDEBYE=" << AFLOWRC_DEFAULT_AGL_IDEBYE << endl;
1325 aflowrc << "DEFAULT_AGL_FIT_TYPE=" << AFLOWRC_DEFAULT_AGL_FIT_TYPE << endl;
1326 aflowrc << "DEFAULT_AGL_CHECK_EV_CONCAVITY=" << AFLOWRC_DEFAULT_AGL_CHECK_EV_CONCAVITY << endl;
1327 aflowrc << "DEFAULT_AGL_CHECK_EV_MIN=" << AFLOWRC_DEFAULT_AGL_CHECK_EV_MIN << endl;
1328 aflowrc << "DEFAULT_AGL_HUGONIOT_CALC=" << AFLOWRC_DEFAULT_AGL_HUGONIOT_CALC << endl;
1329 aflowrc << "DEFAULT_AGL_HUGONIOT_EXTRAPOLATE=" << AFLOWRC_DEFAULT_AGL_HUGONIOT_EXTRAPOLATE << endl;
1330 aflowrc << "DEFAULT_AGL_RUN_ALL_PRESSURE_TEMPERATURE=" << AFLOWRC_DEFAULT_AGL_RUN_ALL_PRESSURE_TEMPERATURE << endl;
1331 aflowrc << "DEFAULT_AGL_FILE_PREFIX=\"" << AFLOWRC_DEFAULT_AGL_FILE_PREFIX << "\"" << endl;
1332 aflowrc << "DEFAULT_AGL_WRITE_FULL_RESULTS=" << AFLOWRC_DEFAULT_AGL_WRITE_FULL_RESULTS << endl;
1333 aflowrc << "DEFAULT_AGL_DIRNAME_ARUN=" << AFLOWRC_DEFAULT_AGL_DIRNAME_ARUN << endl;
1334 aflowrc << "DEFAULT_AGL_WRITE_GIBBS_INPUT=" << AFLOWRC_DEFAULT_AGL_WRITE_GIBBS_INPUT << endl;
1335 aflowrc << "DEFAULT_AGL_PLOT_RESULTS=" << AFLOWRC_DEFAULT_AGL_PLOT_RESULTS << endl;
1336
1337 // SD20220323 - QCA START
1338 aflowrc << " " << endl;
1339 aflowrc << "// DEFAULTS QCA " << endl;
1340 aflowrc << "DEFAULT_QCA_MIN_SLEEP_SECONDS" << AFLOWRC_DEFAULT_QCA_MIN_SLEEP_SECONDS << endl;
1341 aflowrc << "DEFAULT_QCA_MAX_NUM_ATOMS" << AFLOWRC_DEFAULT_QCA_MAX_NUM_ATOMS << endl;
1342 aflowrc << "DEFAULT_QCA_AFLOW_MAX_NUM_ATOMS" << AFLOWRC_DEFAULT_QCA_AFLOW_MAX_NUM_ATOMS << endl;
1343 aflowrc << "DEFAULT_QCA_CV_CUTOFF" << AFLOWRC_DEFAULT_QCA_CV_CUTOFF << endl;
1344 aflowrc << "DEFAULT_QCA_CONC_NPTS" << AFLOWRC_DEFAULT_QCA_CONC_NPTS << endl;
1345 aflowrc << "DEFAULT_QCA_TEMP_NPTS" << AFLOWRC_DEFAULT_QCA_TEMP_NPTS << endl;
1346 aflowrc << "DEFAULT_QCA_TEMP_MIN" << AFLOWRC_DEFAULT_QCA_TEMP_MIN << endl;
1347 aflowrc << "DEFAULT_QCA_TEMP_MAX" << AFLOWRC_DEFAULT_QCA_TEMP_MAX << endl;
1348 aflowrc << "DEFAULT_QCA_TEMP_MIN_LIMIT" << AFLOWRC_DEFAULT_QCA_TEMP_MIN_LIMIT << endl;
1349 aflowrc << "DEFAULT_QCA_PRINT" << AFLOWRC_DEFAULT_QCA_PRINT << endl;
1350 // SD20220323 - QCA END
1351
1352 // RF20200413 START
1353 aflowrc << " " << endl;
1354 aflowrc << "// DEFAULTS CCE" << endl;
1355 aflowrc << "DEFAULT_CCE_OX_METHOD=" << AFLOWRC_DEFAULT_CCE_OX_METHOD << "" << " // 1 - ELECTRONEGATIVITY_ALLEN, 2 - BADER" << endl;
1356 aflowrc << "DEFAULT_CCE_NN_DIST_TOL_MULTI_ANION=" << AFLOWRC_DEFAULT_CCE_NN_DIST_TOL_MULTI_ANION << "" << " // 0.4 Ang tolerance between shortest and longest bonds when testing for multi-anion compound" << endl;
1357 aflowrc << "DEFAULT_CCE_OX_TOL=" << AFLOWRC_DEFAULT_CCE_OX_TOL << "" << " // sum of oxidation states might not be exactly zero due to numerics" << endl;
1358 aflowrc << "DEFAULT_CCE_PEROX_CUTOFF=" << AFLOWRC_DEFAULT_CCE_PEROX_CUTOFF << "" << " // O-O bonds in peroxides for the studied examples are all shorter than 1.6 Ang" << endl;
1359 aflowrc << "DEFAULT_CCE_SUPEROX_CUTOFF=" << AFLOWRC_DEFAULT_CCE_SUPEROX_CUTOFF << "" << " // O-O bonds in superoxides for the studied examples are all shorter than 1.4 Ang" << endl;
1360 aflowrc << "DEFAULT_CCE_O2_MOLECULE_UPPER_CUTOFF=" << AFLOWRC_DEFAULT_CCE_O2_MOLECULE_UPPER_CUTOFF << "" << " // O-O bonds in the O2 molecule is about 1.21 Ang." << endl;
1361 aflowrc << "DEFAULT_CCE_O2_MOLECULE_LOWER_CUTOFF=" << AFLOWRC_DEFAULT_CCE_O2_MOLECULE_LOWER_CUTOFF << "" << " // O-O bonds in the O2 molecule is about 1.21 Ang." << endl;
1362 // RF20200413 END
1363
1364 aflowrc << " " << endl;
1365 aflowrc << "// DEFAULTS XTALFINDER" << endl;
1366 aflowrc << "DEFAULT_XTALFINDER_MISFIT_MATCH=" << AFLOWRC_DEFAULT_XTALFINDER_MISFIT_MATCH << " // values below this threshold: similar structures have similar properties" << endl; // DX20201118
1367 aflowrc << "DEFAULT_XTALFINDER_MISFIT_FAMILY=" << AFLOWRC_DEFAULT_XTALFINDER_MISFIT_FAMILY << " // values above this threshold: matched structures do not have similar properties" << endl; // DX20201118
1368 aflowrc << "DEFAULT_XTALFINDER_SUPERCELL_METHOD=" << AFLOWRC_DEFAULT_XTALFINDER_SUPERCELL_METHOD << " // // supercell method for comparing (robust, but slow, superceded by transformation method)" << endl; // DX20201223
1369 aflowrc << "DEFAULT_XTALFINDER_SAFE_ATOM_MATCH_SCALING=" << AFLOWRC_DEFAULT_XTALFINDER_SAFE_ATOM_MATCH_SCALING << " // factor that divides minimum interatomic distance" << endl; // DX20201118
1370 aflowrc << "DEFAULT_XTALFINDER_FILE_MATERIAL=" << AFLOWRC_DEFAULT_XTALFINDER_FILE_MATERIAL << " // results file prefix" << endl; // DX20201118
1371 aflowrc << "DEFAULT_XTALFINDER_FILE_STRUCTURE=" << AFLOWRC_DEFAULT_XTALFINDER_FILE_STRUCTURE << " // results file prefix" << endl; // DX20201118
1372 aflowrc << "DEFAULT_XTALFINDER_FILE_DUPLICATE=" << AFLOWRC_DEFAULT_XTALFINDER_FILE_DUPLICATE << " // results file prefix" << endl; // DX20201118
1373 aflowrc << "DEFAULT_XTALFINDER_FILE_MATERIAL_COMPARE2DATABASE=" << AFLOWRC_DEFAULT_XTALFINDER_FILE_MATERIAL_COMPARE2DATABASE << " // results file prefix" << endl; // DX20201118
1374 aflowrc << "DEFAULT_XTALFINDER_FILE_STRUCTURE_COMPARE2DATABASE=" << AFLOWRC_DEFAULT_XTALFINDER_FILE_STRUCTURE_COMPARE2DATABASE << " // results file prefix" << endl; // DX20201118
1375 aflowrc << "DEFAULT_XTALFINDER_FILE_MATERIAL_DATABASE=" << AFLOWRC_DEFAULT_XTALFINDER_FILE_MATERIAL_DATABASE << " // results file prefix" << endl; // DX20201118
1376 aflowrc << "DEFAULT_XTALFINDER_FILE_STRUCTURE_DATABASE=" << AFLOWRC_DEFAULT_XTALFINDER_FILE_STRUCTURE_DATABASE << " // results file prefix" << endl; // DX20201118
1377
1378 // DX20200720 - START
1379 aflowrc << " " << endl;
1380 aflowrc << "// DEFAULTS ANRL" << endl;
1381 aflowrc << "DEFAULT_ANRL_WYCKOFF_FRACTIONAL_TOL=" << AFLOWRC_DEFAULT_ANRL_WYCKOFF_FRACTIONAL_TOL << " // tolerance for equivalent Wyckoff coordinates" << endl;
1382 // DX20200720 - END
1383
1384 aflowrc << " " << endl;
1385 aflowrc << "// DEFAULTS CORE" << endl;
1386 aflowrc << "AFLOW_CORE_TEMPERATURE_BEEP=" << AFLOWRC_AFLOW_CORE_TEMPERATURE_BEEP << " // Celsius" << endl;
1387 aflowrc << "AFLOW_CORE_TEMPERATURE_HALT=" << AFLOWRC_AFLOW_CORE_TEMPERATURE_HALT << " // Celsius" << endl;
1388 aflowrc << "AFLOW_CORE_TEMPERATURE_REFRESH=" << AFLOWRC_AFLOW_CORE_TEMPERATURE_REFRESH << " // seconds" << endl;
1389
1390 aflowrc << "SECONDS_SLEEP_VASP_COMPLETION=" << AFLOWRC_SECONDS_SLEEP_VASP_COMPLETION << " // seconds" << endl; // CO20201111
1391 aflowrc << "SECONDS_SLEEP_VASP_MONITOR=" << AFLOWRC_SECONDS_SLEEP_VASP_MONITOR << " // seconds" << endl; // CO20201111
1392 aflowrc << "SECONDS_STALE_OUTCAR=" << AFLOWRC_SECONDS_STALE_OUTCAR << " // seconds" << endl; // CO20201111
1393 aflowrc << "BYTES_MAX_VASP_OUT=" << AFLOWRC_BYTES_MAX_VASP_OUT << " // bytes" << endl; // CO20201111
1394 aflowrc << "MEMORY_MAX_USAGE_RAM=" << AFLOWRC_MEMORY_MAX_USAGE_RAM << " // bytes" << endl; // CO20201111
1395 aflowrc << "MEMORY_MAX_USAGE_SWAP=" << AFLOWRC_MEMORY_MAX_USAGE_SWAP << " // bytes" << endl; // CO20201111
1396 aflowrc << "FILE_VASP_MONITOR=" << AFLOWRC_FILE_VASP_MONITOR << " // monitor file postfix" << endl; // CO20201111
1397 aflowrc << "INTEL_COMPILER_PATHS=" << AFLOWRC_INTEL_COMPILER_PATHS << " // comma-separated paths to search (for sourcing)" << endl; // CO20201111
1398
1399 aflowrc << " " << endl;
1400 aflowrc << "// DEFAULTS MACHINE DEPENDENT MPI" << endl;
1401 aflowrc << "MPI_OPTIONS_DUKE_BETA_MPICH=\"" << AFLOWRC_MPI_OPTIONS_DUKE_BETA_MPICH << "\"" << " // DUKE_BETA_MPICH" << endl;
1402 aflowrc << "MPI_COMMAND_DUKE_BETA_MPICH=\"" << AFLOWRC_MPI_COMMAND_DUKE_BETA_MPICH << "\"" << " // DUKE_BETA_MPICH" << endl;
1403 aflowrc << "MPI_BINARY_DIR_DUKE_BETA_MPICH=\"" << AFLOWRC_MPI_BINARY_DIR_DUKE_BETA_MPICH << "\"" << " // DUKE_BETA_MPICH" << endl;
1404
1405 aflowrc << "MPI_OPTIONS_DUKE_BETA_OPENMPI=\"" << AFLOWRC_MPI_OPTIONS_DUKE_BETA_OPENMPI << "\"" << " // DUKE_BETA_OPENMPI" << endl;
1406 aflowrc << "MPI_COMMAND_DUKE_BETA_OPENMPI=\"" << AFLOWRC_MPI_COMMAND_DUKE_BETA_OPENMPI << "\"" << " // DUKE_BETA_OPENMPI" << endl;
1407 aflowrc << "MPI_BINARY_DIR_DUKE_BETA_OPENMPI=\"" << AFLOWRC_MPI_BINARY_DIR_DUKE_BETA_OPENMPI << "\"" << " // DUKE_BETA_OPENMPI" << endl;
1408
1409 aflowrc << "MPI_OPTIONS_DUKE_MATERIALS=\"" << AFLOWRC_MPI_OPTIONS_DUKE_MATERIALS << "\"" << " // DUKE_MATERIALS" << endl;
1410 aflowrc << "MPI_COMMAND_DUKE_MATERIALS=\"" << AFLOWRC_MPI_COMMAND_DUKE_MATERIALS << "\"" << " // DUKE_MATERIALS" << endl;
1411 aflowrc << "MPI_BINARY_DIR_DUKE_MATERIALS=\"" << AFLOWRC_MPI_BINARY_DIR_DUKE_MATERIALS << "\"" << " // DUKE_MATERIALS" << endl;
1412
1413 aflowrc << "MPI_OPTIONS_DUKE_AFLOWLIB=\"" << AFLOWRC_MPI_OPTIONS_DUKE_AFLOWLIB << "\"" << " // DUKE_AFLOWLIB" << endl;
1414 aflowrc << "MPI_COMMAND_DUKE_AFLOWLIB=\"" << AFLOWRC_MPI_COMMAND_DUKE_AFLOWLIB << "\"" << " // DUKE_AFLOWLIB" << endl;
1415 aflowrc << "MPI_BINARY_DIR_DUKE_AFLOWLIB=\"" << AFLOWRC_MPI_BINARY_DIR_DUKE_AFLOWLIB << "\"" << " // DUKE_AFLOWLIB" << endl;
1416
1417 aflowrc << "MPI_OPTIONS_DUKE_HABANA=\"" << AFLOWRC_MPI_OPTIONS_DUKE_HABANA << "\"" << " // DUKE_HABANA" << endl;
1418 aflowrc << "MPI_COMMAND_DUKE_HABANA=\"" << AFLOWRC_MPI_COMMAND_DUKE_HABANA << "\"" << " // DUKE_HABANA" << endl;
1419 aflowrc << "MPI_BINARY_DIR_DUKE_HABANA=\"" << AFLOWRC_MPI_BINARY_DIR_DUKE_HABANA << "\"" << " // DUKE_HABANA" << endl;
1420
1421 aflowrc << "MPI_OPTIONS_DUKE_QRATS_MPICH=\"" << AFLOWRC_MPI_OPTIONS_DUKE_QRATS_MPICH << "\"" << " // DUKE_QRATS_MPICH" << endl;
1422 aflowrc << "MPI_COMMAND_DUKE_QRATS_MPICH=\"" << AFLOWRC_MPI_COMMAND_DUKE_QRATS_MPICH << "\"" << " // DUKE_QRATS_MPICH" << endl;
1423 aflowrc << "MPI_BINARY_DIR_DUKE_QRATS_MPICH=\"" << AFLOWRC_MPI_BINARY_DIR_DUKE_QRATS_MPICH << "\"" << " // DUKE_QRATS_MPICH" << endl;
1424
1425 aflowrc << "MPI_OPTIONS_DUKE_QFLOW_OPENMPI=\"" << AFLOWRC_MPI_OPTIONS_DUKE_QFLOW_OPENMPI << "\"" << " // DUKE_QFLOW_OPENMPI" << endl;
1426 aflowrc << "MPI_COMMAND_DUKE_QFLOW_OPENMPI=\"" << AFLOWRC_MPI_COMMAND_DUKE_QFLOW_OPENMPI << "\"" << " // DUKE_QFLOW_OPENMPI" << endl;
1427 aflowrc << "MPI_BINARY_DIR_DUKE_QFLOW_OPENMPI=\"" << AFLOWRC_MPI_BINARY_DIR_DUKE_QFLOW_OPENMPI << "\"" << " // DUKE_QFLOW_OPENMPI" << endl;
1428
1429 // CO20201220 X START
1430 aflowrc << "MPI_OPTIONS_DUKE_X_X=\"" << AFLOWRC_MPI_OPTIONS_DUKE_X_X << "\"" << " // DUKE_X_X" << endl;
1431 aflowrc << "MPI_COMMAND_DUKE_X_X=\"" << AFLOWRC_MPI_COMMAND_DUKE_X_X << "\"" << " // DUKE_X_X" << endl;
1432 aflowrc << "MPI_BINARY_DIR_DUKE_X_X=\"" << AFLOWRC_MPI_BINARY_DIR_DUKE_X_X << "\"" << " // DUKE_X_X" << endl;
1433 aflowrc << "MPI_OPTIONS_DUKE_X_CRAY=\"" << AFLOWRC_MPI_OPTIONS_DUKE_X_CRAY << "\"" << " // DUKE_X_CRAY" << endl;
1434 aflowrc << "MPI_COMMAND_DUKE_X_CRAY=\"" << AFLOWRC_MPI_COMMAND_DUKE_X_CRAY << "\"" << " // DUKE_X_CRAY" << endl;
1435 aflowrc << "MPI_BINARY_DIR_DUKE_X_CRAY=\"" << AFLOWRC_MPI_BINARY_DIR_DUKE_X_CRAY << "\"" << " // DUKE_X_CRAY" << endl;
1436 aflowrc << "MPI_OPTIONS_DUKE_X_OLDCRAY=\"" << AFLOWRC_MPI_OPTIONS_DUKE_X_OLDCRAY << "\"" << " // DUKE_X_OLDCRAY" << endl;
1437 aflowrc << "MPI_COMMAND_DUKE_X_OLDCRAY=\"" << AFLOWRC_MPI_COMMAND_DUKE_X_OLDCRAY << "\"" << " // DUKE_X_OLDCRAY" << endl;
1438 aflowrc << "MPI_BINARY_DIR_DUKE_X_OLDCRAY=\"" << AFLOWRC_MPI_BINARY_DIR_DUKE_X_OLDCRAY << "\"" << " // DUKE_X_OLDCRAY" << endl;
1439 aflowrc << "MPI_OPTIONS_DUKE_X_SMB=\"" << AFLOWRC_MPI_OPTIONS_DUKE_X_SMB << "\"" << " // DUKE_X_SMB" << endl;
1440 aflowrc << "MPI_COMMAND_DUKE_X_SMB=\"" << AFLOWRC_MPI_COMMAND_DUKE_X_SMB << "\"" << " // DUKE_X_SMB" << endl;
1441 aflowrc << "MPI_BINARY_DIR_DUKE_X_SMB=\"" << AFLOWRC_MPI_BINARY_DIR_DUKE_X_SMB << "\"" << " // DUKE_X_SMB" << endl;
1442 // CO20201220 X STOP
1443
1444 // CO20220818 JHU_ROCKFISH START
1445 aflowrc << "MPI_OPTIONS_JHU_ROCKFISH=\"" << AFLOWRC_MPI_OPTIONS_JHU_ROCKFISH << "\"" << " // JHU_ROCKFISH" << endl;
1446 aflowrc << "MPI_COMMAND_JHU_ROCKFISH=\"" << AFLOWRC_MPI_COMMAND_JHU_ROCKFISH << "\"" << " // JHU_ROCKFISH" << endl;
1447 aflowrc << "MPI_BINARY_DIR_JHU_ROCKFISH=\"" << AFLOWRC_MPI_BINARY_DIR_JHU_ROCKFISH << "\"" << " // JHU_ROCKFISH" << endl;
1448 // CO20220818 JHU_ROCKFISH STOP
1449
1450 // DX20190509 - MACHINE001 - START
1451 aflowrc << "MPI_OPTIONS_MACHINE001=\"" << AFLOWRC_MPI_OPTIONS_MACHINE001 << "\"" << "// MACHINE001" << endl;
1452 aflowrc << "MPI_COMMAND_MACHINE001=\"" << AFLOWRC_MPI_COMMAND_MACHINE001 << "\"" << "// MACHINE001" << endl;
1453 aflowrc << "MPI_BINARY_DIR_MACHINE001=\"" << AFLOWRC_MPI_BINARY_DIR_MACHINE001 << "\"" << "// MACHINE001" << endl;
1454 // DX20190509 - MACHINE001 - END
1455
1456 // DX20190509 - MACHINE002 - START
1457 aflowrc << "MPI_OPTIONS_MACHINE002=\"" << AFLOWRC_MPI_OPTIONS_MACHINE002 << "\"" << "// MACHINE002" << endl;
1458 aflowrc << "MPI_COMMAND_MACHINE002=\"" << AFLOWRC_MPI_COMMAND_MACHINE002 << "\"" << "// MACHINE002" << endl;
1459 aflowrc << "MPI_BINARY_DIR_MACHINE002=\"" << AFLOWRC_MPI_BINARY_DIR_MACHINE002 << "\"" << "// MACHINE002" << endl;
1460 // DX20190509 - MACHINE002 - START
1461
1462 // DX20201005 - MACHINE003 - START
1463 aflowrc << "MPI_OPTIONS_MACHINE003=\"" << AFLOWRC_MPI_OPTIONS_MACHINE003 << "\"" << "// MACHINE003" << endl;
1464 aflowrc << "MPI_COMMAND_MACHINE003=\"" << AFLOWRC_MPI_COMMAND_MACHINE003 << "\"" << "// MACHINE003" << endl;
1465 aflowrc << "MPI_BINARY_DIR_MACHINE003=\"" << AFLOWRC_MPI_BINARY_DIR_MACHINE003 << "\"" << "// MACHINE003" << endl;
1466 // DX20201005 - MACHINE003 - START
1467
1468 // DX20211011 - MACHINE004 - START
1469 aflowrc << "MPI_OPTIONS_MACHINE004=\"" << AFLOWRC_MPI_OPTIONS_MACHINE004 << "\"" << "// MACHINE004" << endl;
1470 aflowrc << "MPI_COMMAND_MACHINE004=\"" << AFLOWRC_MPI_COMMAND_MACHINE004 << "\"" << "// MACHINE004" << endl;
1471 aflowrc << "MPI_BINARY_DIR_MACHINE004=\"" << AFLOWRC_MPI_BINARY_DIR_MACHINE004 << "\"" << "// MACHINE004" << endl;
1472 // DX20211011 - MACHINE004 - START
1473
1474 // DX20190107 - CMU EULER - START
1475 aflowrc << "MPI_OPTIONS_CMU_EULER=\"" << AFLOWRC_MPI_OPTIONS_CMU_EULER << "\"" << "// CMU_EULER" << endl;
1476 aflowrc << "MPI_COMMAND_CMU_EULER=\"" << AFLOWRC_MPI_COMMAND_CMU_EULER << "\"" << "// CMU_EULER" << endl;
1477 aflowrc << "MPI_BINARY_DIR_CMU_EULER=\"" << AFLOWRC_MPI_BINARY_DIR_CMU_EULER << "\"" << "// CMU_EULER" << endl;
1478 // DX20190107 - CMU EULER - END
1479
1480 aflowrc << "MPI_OPTIONS_MPCDF_EOS=\"" << AFLOWRC_MPI_OPTIONS_MPCDF_EOS << "\"" << " // MPCDF_EOS_MPI" << endl;
1481 aflowrc << "MPI_COMMAND_MPCDF_EOS=\"" << AFLOWRC_MPI_COMMAND_MPCDF_EOS << "\"" << " // MPCDF_EOS_MPI" << endl;
1482 aflowrc << "MPI_NCPUS_MPCDF_EOS=\"" << AFLOWRC_MPI_NCPUS_MPCDF_EOS << "\"" << " // MPCDF_EOS_MPI" << endl;
1483 aflowrc << "MPI_HYPERTHREADING_MPCDF_EOS=\"" << AFLOWRC_MPI_HYPERTHREADING_MPCDF_EOS << "\"" << " // MPCDF_EOS_MPI // false/OFF, IGNORE/NEGLECT, true/ON " << endl;
1484 aflowrc << "MPI_BINARY_DIR_MPCDF_EOS=\"" << AFLOWRC_MPI_BINARY_DIR_MPCDF_EOS << "\"" << " // MPCDF_EOS_MPI" << endl;
1485
1486 aflowrc << "MPI_OPTIONS_MPCDF_DRACO=\"" << AFLOWRC_MPI_OPTIONS_MPCDF_DRACO << "\"" << " // MPCDF_DRACO_MPI" << endl;
1487 aflowrc << "MPI_COMMAND_MPCDF_DRACO=\"" << AFLOWRC_MPI_COMMAND_MPCDF_DRACO << "\"" << " // MPCDF_DRACO_MPI" << endl;
1488 aflowrc << "MPI_NCPUS_MPCDF_DRACO=\"" << AFLOWRC_MPI_NCPUS_MPCDF_DRACO << "\"" << " // MPCDF_DRACO_MPI" << endl;
1489 aflowrc << "MPI_HYPERTHREADING_MPCDF_DRACO=\"" << AFLOWRC_MPI_HYPERTHREADING_MPCDF_DRACO << "\"" << " // MPCDF_DRACO_MPI // false/OFF, IGNORE/NEGLECT, true/ON " << endl;
1490 aflowrc << "MPI_BINARY_DIR_MPCDF_DRACO=\"" << AFLOWRC_MPI_BINARY_DIR_MPCDF_DRACO << "\"" << " // MPCDF_DRACO_MPI" << endl;
1491
1492 aflowrc << "MPI_OPTIONS_MPCDF_COBRA=\"" << AFLOWRC_MPI_OPTIONS_MPCDF_COBRA << "\"" << " // MPCDF_COBRA_MPI" << endl;
1493 aflowrc << "MPI_COMMAND_MPCDF_COBRA=\"" << AFLOWRC_MPI_COMMAND_MPCDF_COBRA << "\"" << " // MPCDF_COBRA_MPI" << endl;
1494 aflowrc << "MPI_NCPUS_MPCDF_COBRA=\"" << AFLOWRC_MPI_NCPUS_MPCDF_COBRA << "\"" << " // MPCDF_COBRA_MPI" << endl;
1495 aflowrc << "MPI_HYPERTHREADING_MPCDF_COBRA=\"" << AFLOWRC_MPI_HYPERTHREADING_MPCDF_COBRA << "\"" << " // MPCDF_COBRA_MPI // false/OFF, IGNORE/NEGLECT, true/ON " << endl;
1496 aflowrc << "MPI_BINARY_DIR_MPCDF_COBRA=\"" << AFLOWRC_MPI_BINARY_DIR_MPCDF_COBRA << "\"" << " // MPCDF_COBRA_MPI" << endl;
1497
1498 aflowrc << "MPI_OPTIONS_MPCDF_HYDRA=\"" << AFLOWRC_MPI_OPTIONS_MPCDF_HYDRA << "\"" << " // MPCDF_HYDRA_MPI" << endl;
1499 aflowrc << "MPI_COMMAND_MPCDF_HYDRA=\"" << AFLOWRC_MPI_COMMAND_MPCDF_HYDRA << "\"" << " // MPCDF_HYDRA_MPI" << endl;
1500 aflowrc << "MPI_NCPUS_MPCDF_HYDRA=\"" << AFLOWRC_MPI_NCPUS_MPCDF_HYDRA << "\"" << " // MPCDF_HYDRA_MPI" << endl;
1501 aflowrc << "MPI_HYPERTHREADING_MPCDF_HYDRA=\"" << AFLOWRC_MPI_HYPERTHREADING_MPCDF_HYDRA << "\"" << " // MPCDF_HYDRA_MPI // false/OFF, IGNORE/NEGLECT, true/ON " << endl;
1502 aflowrc << "MPI_BINARY_DIR_MPCDF_HYDRA=\"" << AFLOWRC_MPI_BINARY_DIR_MPCDF_HYDRA << "\"" << " // MPCDF_HYDRA_MPI" << endl;
1503
1504 aflowrc << "MPI_OPTIONS_FULTON_MARYLOU=\"" << AFLOWRC_MPI_OPTIONS_FULTON_MARYLOU << "\"" << " // FULTON_MARYLOU" << endl;
1505 aflowrc << "MPI_COMMAND_FULTON_MARYLOU=\"" << AFLOWRC_MPI_COMMAND_FULTON_MARYLOU << "\"" << " // FULTON_MARYLOU" << endl;
1506 aflowrc << "MPI_BINARY_DIR_FULTON_MARYLOU=\"" << AFLOWRC_MPI_BINARY_DIR_FULTON_MARYLOU << "\"" << " // FULTON_MARYLOU" << endl;
1507
1508 aflowrc << "MPI_OPTIONS_MACHINE1=\"" << AFLOWRC_MPI_OPTIONS_MACHINE1 << "\"" << " // MACHINE1" << endl;
1509 aflowrc << "MPI_COMMAND_MACHINE1=\"" << AFLOWRC_MPI_COMMAND_MACHINE1 << "\"" << " // MACHINE1" << endl;
1510 aflowrc << "MPI_BINARY_DIR_MACHINE1=\"" << AFLOWRC_MPI_BINARY_DIR_MACHINE1 << "\"" << " // MACHINE1" << endl;
1511
1512 aflowrc << "MPI_OPTIONS_MACHINE2=\"" << AFLOWRC_MPI_OPTIONS_MACHINE2 << "\"" << " // MACHINE2" << endl;
1513 aflowrc << "MPI_COMMAND_MACHINE2=\"" << AFLOWRC_MPI_COMMAND_MACHINE2 << "\"" << " // MACHINE2" << endl;
1514 aflowrc << "MPI_BINARY_DIR_MACHINE2=\"" << AFLOWRC_MPI_BINARY_DIR_MACHINE2 << "\"" << " // MACHINE2" << endl;
1515
1516 aflowrc << " " << endl;
1517 aflowrc << "// ****************************************************************************************************" << endl;
1518
1519 // XHOST.DEBUG=true;
1520 //[CO20190808 - issue this ONLY if it was written, should fix www-data]cerr << "WARNING: aflowrc::write_default: WRITING default " << XHOST.aflowrc_filename << endl;
1521 if (aurostd::stringstream2file(aflowrc, XHOST.aflowrc_filename) && aurostd::FileExist(XHOST.aflowrc_filename)) {
1522 if (!XHOST.vflag_control.flag("WWW")) { // CO20200404 - new web flag
1523 message << "WRITING default " << XHOST.aflowrc_filename;
1524 pflow::logger(__AFLOW_FILE__, __AFLOW_FUNC__, message, std::cerr, _LOGGER_MESSAGE_); // CO20200404 - LEAVE std::cerr here, FR needs this for web
1525 }
1526 }
1527 if (LDEBUG) {
1528 oss << __AFLOW_FUNC__ << " END" << endl;
1529 }
1530 return true;
1531 }
1532} // namespace aflowrc
1533
1534// ***************************************************************************
1535// aflowrc::print_aflowrc
1536// ***************************************************************************
1537namespace aflowrc {
1538 bool print_aflowrc(std::ostream& oss, bool AFLOWRC_VERBOSE) {
1539 const bool LDEBUG = (false || XHOST.DEBUG || AFLOWRC_VERBOSE);
1540 if (LDEBUG) {
1541 oss << "aflowrc::print_aflowrc: BEGIN" << endl;
1542 }
1543 if (LDEBUG) {
1544 oss << "aflowrc::print_aflowrc: XHOST.home=" << XHOST.home << endl;
1545 }
1546 if (LDEBUG) {
1547 oss << "aflowrc::print_aflowrc: XHOST.aflowrc_filename=" << XHOST.aflowrc_filename << endl;
1548 }
1549
1550 // HE20220218 START
1551 if (LDEBUG) {
1552 oss << "// DEFAULTS ENTRY LOADER" << endl;
1553 }
1554 if (LDEBUG) {
1555 oss << "DEFAULT_ENTRY_LOADER_ALLOY_DB_FILE=\"" << AFLOWRC_DEFAULT_ENTRY_LOADER_ALLOY_DB_FILE << "\"" << endl;
1556 }
1557 if (LDEBUG) {
1558 oss << "DEFAULT_ENTRY_LOADER_AFLUX_SERVER=\"" << AFLOWRC_DEFAULT_ENTRY_LOADER_AFLUX_SERVER << "\"" << endl;
1559 }
1560 if (LDEBUG) {
1561 oss << "DEFAULT_ENTRY_LOADER_AFLUX_PATH=\"" << AFLOWRC_DEFAULT_ENTRY_LOADER_AFLUX_PATH << "\"" << endl;
1562 }
1563 if (LDEBUG) {
1564 oss << "DEFAULT_ENTRY_LOADER_RESTAPI_SERVER=\"" << AFLOWRC_DEFAULT_ENTRY_LOADER_RESTAPI_SERVER << "\"" << endl;
1565 }
1566 if (LDEBUG) {
1567 oss << "DEFAULT_ENTRY_LOADER_RESTAPI_PATH=\"" << AFLOWRC_DEFAULT_ENTRY_LOADER_RESTAPI_PATH << "\"" << endl;
1568 }
1569 if (LDEBUG) {
1570 oss << "DEFAULT_ENTRY_LOADER_FS_PATH=\"" << AFLOWRC_DEFAULT_ENTRY_LOADER_FS_PATH << "\"" << endl;
1571 }
1572 // HE20220218 STOP
1573
1574 // ME20191001 START
1575 if (LDEBUG) {
1576 oss << "// DEFAULT AFLOW DATABASE" << endl;
1577 }
1578 if (LDEBUG) {
1579 oss << "DEFAULT_AFLOW_DB_FILE=\"" << AFLOWRC_DEFAULT_AFLOW_DB_FILE << "\"" << endl;
1580 }
1581 if (LDEBUG) {
1582 oss << "DEFAULT_AFLOW_DB_STATS_FILE=\"" << AFLOWRC_DEFAULT_AFLOW_DB_STATS_FILE << "\"" << endl;
1583 }
1584 if (LDEBUG) {
1585 oss << "DEFAULT_AFLOW_DB_DATA_PATH=\"" << AFLOWRC_DEFAULT_AFLOW_DB_DATA_PATH << "\"" << endl;
1586 }
1587 if (LDEBUG) {
1588 oss << "DEFAULT_AFLOW_DB_LOCK_FILE=\"" << AFLOWRC_DEFAULT_AFLOW_DB_LOCK_FILE << "\"" << endl;
1589 }
1590 if (LDEBUG) {
1591 oss << "DEFAULT_AFLOW_DB_STALE_THRESHOLD=" << AFLOWRC_DEFAULT_AFLOW_DB_STALE_THRESHOLD << endl;
1592 }
1593 // ME20191001 STOP
1594 if (LDEBUG) {
1595 oss << "// DEFAULT DEFINITIONS" << endl;
1596 }
1597 if (LDEBUG) {
1598 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_KZIP_BIN")=")" << DEFAULT_KZIP_BIN << "\"" << endl;
1599 }
1600 if (LDEBUG) {
1601 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_KZIP_EXT")=")" << DEFAULT_KZIP_EXT << "\"" << endl;
1602 }
1603 if (LDEBUG) {
1604 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_TMPFS_DIRECTORIES")=")" << DEFAULT_TMPFS_DIRECTORIES << "\"" << endl;
1605 }
1606
1607 if (LDEBUG) {
1608 oss << "// FILENAMES FOR AFLOW.ORG ANALYSIS" << endl;
1609 }
1610 if (LDEBUG) {
1611 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_AFLOWLIB_ENTRY_OUT")=")" << DEFAULT_FILE_AFLOWLIB_ENTRY_OUT << "\"" << endl;
1612 }
1613 if (LDEBUG) {
1614 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_AFLOWLIB_ENTRY_JSON")=")" << DEFAULT_FILE_AFLOWLIB_ENTRY_JSON << "\"" << endl;
1615 }
1616 if (LDEBUG) {
1617 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_EDATA_ORIG_OUT")=")" << DEFAULT_FILE_EDATA_ORIG_OUT << "\"" << endl;
1618 }
1619 if (LDEBUG) {
1620 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_EDATA_RELAX_OUT")=")" << DEFAULT_FILE_EDATA_RELAX_OUT << "\"" << endl;
1621 }
1622 if (LDEBUG) {
1623 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_EDATA_BANDS_OUT")=")" << DEFAULT_FILE_EDATA_BANDS_OUT << "\"" << endl;
1624 }
1625 if (LDEBUG) {
1626 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_DATA_ORIG_OUT")=")" << DEFAULT_FILE_DATA_ORIG_OUT << "\"" << endl;
1627 }
1628 if (LDEBUG) {
1629 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_DATA_RELAX_OUT")=")" << DEFAULT_FILE_DATA_RELAX_OUT << "\"" << endl;
1630 }
1631 if (LDEBUG) {
1632 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_DATA_BANDS_OUT")=")" << DEFAULT_FILE_DATA_BANDS_OUT << "\"" << endl;
1633 }
1634 if (LDEBUG) {
1635 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_EDATA_ORIG_JSON")=")" << DEFAULT_FILE_EDATA_ORIG_JSON << "\"" << endl;
1636 }
1637 if (LDEBUG) {
1638 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_EDATA_RELAX_JSON")=")" << DEFAULT_FILE_EDATA_RELAX_JSON << "\"" << endl;
1639 }
1640 if (LDEBUG) {
1641 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_EDATA_BANDS_JSON")=")" << DEFAULT_FILE_EDATA_BANDS_JSON << "\"" << endl;
1642 }
1643 if (LDEBUG) {
1644 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_DATA_ORIG_JSON")=")" << DEFAULT_FILE_DATA_ORIG_JSON << "\"" << endl;
1645 }
1646 if (LDEBUG) {
1647 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_DATA_RELAX_JSON")=")" << DEFAULT_FILE_DATA_RELAX_JSON << "\"" << endl;
1648 }
1649 if (LDEBUG) {
1650 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_DATA_BANDS_JSON")=")" << DEFAULT_FILE_DATA_BANDS_JSON << "\"" << endl;
1651 }
1652 if (LDEBUG) {
1653 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_TIME_OUT")=")" << DEFAULT_FILE_TIME_OUT << "\"" << endl;
1654 }
1655 if (LDEBUG) {
1656 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_SPACEGROUP1_OUT")=")" << DEFAULT_FILE_SPACEGROUP1_OUT << "\"" << endl;
1657 }
1658 if (LDEBUG) {
1659 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_SPACEGROUP2_OUT")=")" << DEFAULT_FILE_SPACEGROUP2_OUT << "\"" << endl;
1660 }
1661 if (LDEBUG) {
1662 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_VOLDISTPARAMS_OUT")=")" << DEFAULT_FILE_VOLDISTPARAMS_OUT << "\"" << endl;
1663 }
1664 if (LDEBUG) {
1665 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_FILE_VOLDISTEVOLUTION_OUT")=")" << DEFAULT_FILE_VOLDISTEVOLUTION_OUT << "\"" << endl;
1666 }
1667
1668 if (LDEBUG) {
1669 oss << "// FILENAMES FOR AFLOW OPERATION" << endl;
1670 }
1671 if (LDEBUG) {
1672 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PSEUDOPOTENTIAL_AUID_OUT")=")" << DEFAULT_AFLOW_PSEUDOPOTENTIAL_AUID_OUT << "\"" << endl;
1673 }
1674 if (LDEBUG) {
1675 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PRESCRIPT_OUT")=")" << DEFAULT_AFLOW_PRESCRIPT_OUT << "\"" << endl;
1676 }
1677 if (LDEBUG) {
1678 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PRESCRIPT_COMMAND")=")" << DEFAULT_AFLOW_PRESCRIPT_COMMAND << "\"" << endl;
1679 }
1680 if (LDEBUG) {
1681 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_POSTSCRIPT_OUT")=")" << DEFAULT_AFLOW_POSTSCRIPT_OUT << "\"" << endl;
1682 }
1683 if (LDEBUG) {
1684 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_POSTSCRIPT_COMMAND")=")" << DEFAULT_AFLOW_POSTSCRIPT_COMMAND << "\"" << endl;
1685 }
1686 if (LDEBUG) {
1687 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PGROUP_OUT")=")" << DEFAULT_AFLOW_PGROUP_OUT << "\"" << endl;
1688 }
1689 if (LDEBUG) {
1690 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PGROUP_JSON")=")" << DEFAULT_AFLOW_PGROUP_JSON << "\"" << endl;
1691 }
1692 if (LDEBUG) {
1693 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PGROUP_XTAL_OUT")=")" << DEFAULT_AFLOW_PGROUP_XTAL_OUT << "\"" << endl;
1694 }
1695 if (LDEBUG) {
1696 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PGROUP_XTAL_JSON")=")" << DEFAULT_AFLOW_PGROUP_XTAL_JSON << "\"" << endl;
1697 }
1698 if (LDEBUG) {
1699 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PGROUPK_PATTERSON_OUT")=")" << DEFAULT_AFLOW_PGROUPK_PATTERSON_OUT << "\"" << endl; // DX20200129
1700 }
1701 if (LDEBUG) {
1702 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PGROUPK_PATTERSON_JSON")=")" << DEFAULT_AFLOW_PGROUPK_PATTERSON_JSON << "\"" << endl; // DX20200129
1703 }
1704 if (LDEBUG) {
1705 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PGROUPK_OUT")=")" << DEFAULT_AFLOW_PGROUPK_OUT << "\"" << endl;
1706 }
1707 if (LDEBUG) {
1708 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PGROUPK_JSON")=")" << DEFAULT_AFLOW_PGROUPK_JSON << "\"" << endl;
1709 }
1710 if (LDEBUG) {
1711 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PGROUPK_XTAL_OUT")=")" << DEFAULT_AFLOW_PGROUPK_XTAL_OUT << "\"" << endl;
1712 }
1713 if (LDEBUG) {
1714 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PGROUPK_XTAL_JSON")=")" << DEFAULT_AFLOW_PGROUPK_XTAL_JSON << "\"" << endl;
1715 }
1716 if (LDEBUG) {
1717 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_FGROUP_OUT")=")" << DEFAULT_AFLOW_FGROUP_OUT << "\"" << endl;
1718 }
1719 if (LDEBUG) {
1720 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_FGROUP_JSON")=")" << DEFAULT_AFLOW_FGROUP_JSON << "\"" << endl;
1721 }
1722 if (LDEBUG) {
1723 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_SGROUP_OUT")=")" << DEFAULT_AFLOW_SGROUP_OUT << "\"" << endl;
1724 }
1725 if (LDEBUG) {
1726 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_SGROUP_JSON")=")" << DEFAULT_AFLOW_SGROUP_JSON << "\"" << endl;
1727 }
1728 if (LDEBUG) {
1729 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_AGROUP_OUT")=")" << DEFAULT_AFLOW_AGROUP_OUT << "\"" << endl;
1730 }
1731 if (LDEBUG) {
1732 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_AGROUP_JSON")=")" << DEFAULT_AFLOW_AGROUP_JSON << "\"" << endl;
1733 }
1734 if (LDEBUG) {
1735 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_IATOMS_OUT")=")" << DEFAULT_AFLOW_IATOMS_OUT << "\"" << endl;
1736 }
1737 if (LDEBUG) {
1738 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_IATOMS_JSON")=")" << DEFAULT_AFLOW_IATOMS_JSON << "\"" << endl;
1739 }
1740 if (LDEBUG) {
1741 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_ICAGES_OUT")=")" << DEFAULT_AFLOW_ICAGES_OUT << "\"" << endl;
1742 }
1743 if (LDEBUG) {
1744 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_SURFACE_OUT")=")" << DEFAULT_AFLOW_SURFACE_OUT << "\"" << endl;
1745 }
1746 if (LDEBUG) {
1747 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_QMVASP_OUT")=")" << DEFAULT_AFLOW_QMVASP_OUT << "\"" << endl;
1748 }
1749 if (LDEBUG) {
1750 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_ERVASP_OUT")=")" << DEFAULT_AFLOW_ERVASP_OUT << "\"" << endl;
1751 }
1752 if (LDEBUG) {
1753 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_IMMISCIBILITY_OUT")=")" << DEFAULT_AFLOW_IMMISCIBILITY_OUT << "\"" << endl;
1754 }
1755 if (LDEBUG) {
1756 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_MEMORY_OUT")=")" << DEFAULT_AFLOW_MEMORY_OUT << "\"" << endl;
1757 }
1758 if (LDEBUG) {
1759 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_FROZSL_INPUT_OUT")=")" << DEFAULT_AFLOW_FROZSL_INPUT_OUT << "\"" << endl;
1760 }
1761 if (LDEBUG) {
1762 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_FROZSL_POSCAR_OUT")=")" << DEFAULT_AFLOW_FROZSL_POSCAR_OUT << "\"" << endl;
1763 }
1764 if (LDEBUG) {
1765 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_FROZSL_MODES_OUT")=")" << DEFAULT_AFLOW_FROZSL_MODES_OUT << "\"" << endl;
1766 }
1767 if (LDEBUG) {
1768 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_FROZSL_EIGEN_OUT")=")" << DEFAULT_AFLOW_FROZSL_EIGEN_OUT << "\"" << endl;
1769 }
1770 if (LDEBUG) {
1771 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_END_OUT")=")" << DEFAULT_AFLOW_END_OUT << "\"" << endl;
1772 }
1773 if (LDEBUG) {
1774 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PLASMONICS_FILE")=")" << DEFAULT_AFLOW_PLASMONICS_FILE << "\"" << endl;
1775 }
1776
1777 if (LDEBUG) {
1778 oss << "// DEFAULT GENERIC MPI" << endl;
1779 }
1780 if (LDEBUG) {
1781 oss << R"(XHOST.adefault.getattachedscheme("MPI_START_DEFAULT")=")" << MPI_START_DEFAULT << "\"" << endl;
1782 }
1783 if (LDEBUG) {
1784 oss << R"(XHOST.adefault.getattachedscheme("MPI_STOP_DEFAULT")=")" << MPI_STOP_DEFAULT << "\"" << endl;
1785 }
1786 if (LDEBUG) {
1787 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_DEFAULT")=")" << MPI_COMMAND_DEFAULT << "\"" << endl;
1788 }
1789 if (LDEBUG) {
1790 oss << "XHOST.adefault.getattachedutype<int>(\"MPI_NCPUS_DEFAULT\")=" << MPI_NCPUS_DEFAULT << endl;
1791 }
1792 if (LDEBUG) {
1793 oss << "XHOST.adefault.getattachedutype<int>(\"MPI_NCPUS_MAX\")=" << MPI_NCPUS_MAX << endl;
1794 }
1795
1796 if (LDEBUG) {
1797 oss << "// DEFAULTS BINARY" << endl;
1798 }
1799 if (LDEBUG) {
1800 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_GAMMA_BIN")=")" << DEFAULT_VASP_GAMMA_BIN << "\"" << endl;
1801 }
1802 if (LDEBUG) {
1803 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_GAMMA_MPI_BIN")=")" << DEFAULT_VASP_GAMMA_MPI_BIN << "\"" << endl;
1804 }
1805 if (LDEBUG) {
1806 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_BIN")=")" << DEFAULT_VASP_BIN << "\"" << endl;
1807 }
1808 if (LDEBUG) {
1809 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_MPI_BIN")=")" << DEFAULT_VASP_MPI_BIN << "\"" << endl;
1810 }
1811 if (LDEBUG) {
1812 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP5_BIN")=")" << DEFAULT_VASP5_BIN << "\"" << endl;
1813 }
1814 if (LDEBUG) {
1815 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP5_MPI_BIN")=")" << DEFAULT_VASP5_MPI_BIN << "\"" << endl;
1816 }
1817 if (LDEBUG) {
1818 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AIMS_BIN")=")" << DEFAULT_AIMS_BIN << "\"" << endl;
1819 }
1820
1821 if (LDEBUG) {
1822 oss << "// DEFAULTS POTCARS" << endl;
1823 }
1824 if (LDEBUG) {
1825 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_POTCAR_DIRECTORIES")=")" << DEFAULT_VASP_POTCAR_DIRECTORIES << "\"" << endl;
1826 }
1827 if (LDEBUG) {
1828 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_POTCAR_DATE")=")" << DEFAULT_VASP_POTCAR_DATE << "\"" << endl;
1829 }
1830 if (LDEBUG) {
1831 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_POTCAR_SUFFIX")=")" << DEFAULT_VASP_POTCAR_SUFFIX << "\"" << endl;
1832 }
1833 if (LDEBUG) {
1834 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_POTCAR_DATE_POT_LDA")=")" << DEFAULT_VASP_POTCAR_DATE_POT_LDA << "\"" << endl;
1835 }
1836 if (LDEBUG) {
1837 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_POTCAR_DATE_POT_GGA")=")" << DEFAULT_VASP_POTCAR_DATE_POT_GGA << "\"" << endl;
1838 }
1839 if (LDEBUG) {
1840 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_POTCAR_DIR_POT_LDA")=")" << DEFAULT_VASP_POTCAR_DIR_POT_LDA << "\"" << endl;
1841 }
1842 if (LDEBUG) {
1843 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_POTCAR_DIR_POT_GGA")=")" << DEFAULT_VASP_POTCAR_DIR_POT_GGA << "\"" << endl;
1844 }
1845 if (LDEBUG) {
1846 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_POTCAR_DIR_POT_PBE")=")" << DEFAULT_VASP_POTCAR_DIR_POT_PBE << "\"" << endl;
1847 }
1848 if (LDEBUG) {
1849 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA")=")" << DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA << "\"" << endl;
1850 }
1851 if (LDEBUG) {
1852 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_POTCAR_DIR_POTPAW_GGA")=")" << DEFAULT_VASP_POTCAR_DIR_POTPAW_GGA << "\"" << endl;
1853 }
1854 if (LDEBUG) {
1855 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE")=")" << DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE << "\"" << endl;
1856 }
1857 if (LDEBUG) {
1858 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA_KIN")=")" << DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA_KIN << "\"" << endl;
1859 }
1860 if (LDEBUG) {
1861 oss << R"(XHOST.adefault.getattachedscheme("VASP_PSEUDOPOTENTIAL_DIRECTORY_POTPAW_PBE_KIN_")=")" << DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE_KIN << "\"" << endl;
1862 }
1863
1864 if (LDEBUG) {
1865 oss << "// DEFAULT KPOINTS/DOS" << endl;
1866 }
1867 if (LDEBUG) {
1868 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_BANDS_GRID\")=" << DEFAULT_BANDS_GRID << endl;
1869 }
1870 if (LDEBUG) {
1871 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_BANDS_LATTICE")=")" << DEFAULT_BANDS_LATTICE << "\"" << endl;
1872 }
1873 if (LDEBUG) {
1874 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_KSCHEME")=")" << DEFAULT_KSCHEME << "\"" << endl;
1875 }
1876 if (LDEBUG) {
1877 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_KPPRA\")=" << DEFAULT_KPPRA << endl;
1878 }
1879 if (LDEBUG) {
1880 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_STATIC_KSCHEME")=")" << DEFAULT_STATIC_KSCHEME << "\"" << endl;
1881 }
1882 if (LDEBUG) {
1883 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_KPPRA_STATIC\")=" << DEFAULT_KPPRA_STATIC << endl;
1884 }
1885 if (LDEBUG) {
1886 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_KPPRA_ICSD\")=" << DEFAULT_KPPRA_ICSD << endl;
1887 }
1888 if (LDEBUG) {
1889 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_UNARY_BANDS_GRID\")=" << DEFAULT_UNARY_BANDS_GRID << endl;
1890 }
1891 if (LDEBUG) {
1892 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_UNARY_KPPRA\")=" << DEFAULT_UNARY_KPPRA << endl;
1893 }
1894 if (LDEBUG) {
1895 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_UNARY_KPPRA_STATIC\")=" << DEFAULT_UNARY_KPPRA_STATIC << endl;
1896 }
1897 if (LDEBUG) {
1898 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_UNARY_KPPRA_DIELECTRIC\")=" << DEFAULT_UNARY_KPPRA_DIELECTRIC << endl;
1899 }
1900 if (LDEBUG) {
1901 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_PHONONS_KSCHEME")=")" << DEFAULT_PHONONS_KSCHEME << "\"" << endl;
1902 }
1903 if (LDEBUG) {
1904 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_PHONONS_KPPRA\")=" << DEFAULT_PHONONS_KPPRA << endl;
1905 }
1906 if (LDEBUG) {
1907 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_DIELECTRIC_KSCHEME")=")" << DEFAULT_DIELECTRIC_KSCHEME << "\"" << endl;
1908 }
1909 if (LDEBUG) {
1910 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_KPPRA_DIELECTRIC\")=" << DEFAULT_KPPRA_DIELECTRIC << endl;
1911 }
1912 if (LDEBUG) {
1913 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_DOS_EMIN\")=" << DEFAULT_DOS_EMIN << endl;
1914 }
1915 if (LDEBUG) {
1916 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_DOS_EMAX\")=" << DEFAULT_DOS_EMAX << endl;
1917 }
1918 if (LDEBUG) {
1919 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_DOS_SCALE\")=" << DEFAULT_DOS_SCALE << endl;
1920 }
1921
1922 if (LDEBUG) {
1923 oss << "// DEFAULT PRECISION" << endl;
1924 }
1925 if (LDEBUG) {
1926 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_VASP_PREC_ENMAX_LOW\")=" << DEFAULT_VASP_PREC_ENMAX_LOW << endl;
1927 }
1928 if (LDEBUG) {
1929 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_VASP_PREC_ENMAX_MEDIUM\")=" << DEFAULT_VASP_PREC_ENMAX_MEDIUM << endl;
1930 }
1931 if (LDEBUG) {
1932 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_VASP_PREC_ENMAX_NORMAL\")=" << DEFAULT_VASP_PREC_ENMAX_NORMAL << endl;
1933 }
1934 if (LDEBUG) {
1935 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_VASP_PREC_ENMAX_HIGH\")=" << DEFAULT_VASP_PREC_ENMAX_HIGH << endl;
1936 }
1937 if (LDEBUG) {
1938 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_VASP_PREC_ENMAX_ACCURATE\")=" << DEFAULT_VASP_PREC_ENMAX_ACCURATE << endl;
1939 }
1940 if (LDEBUG) {
1941 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_VASP_ENMAX_MINIMUM\")=" << DEFAULT_VASP_ENMAX_MINIMUM << endl;
1942 }
1943 if (LDEBUG) {
1944 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_VASP_SPIN_REMOVE_CUTOFF\")=" << DEFAULT_VASP_SPIN_REMOVE_CUTOFF << endl;
1945 }
1946 if (LDEBUG) {
1947 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_VASP_PREC_POTIM\")=" << DEFAULT_VASP_PREC_POTIM << endl;
1948 }
1949 if (LDEBUG) {
1950 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_VASP_PREC_EDIFFG\")=" << DEFAULT_VASP_PREC_EDIFFG << endl;
1951 }
1952
1953 if (LDEBUG) {
1954 oss << "// DEFAULTS OPTIONS " << endl;
1955 }
1956 if (LDEBUG) {
1957 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_OUT")=")" << DEFAULT_VASP_OUT << "\"" << endl;
1958 }
1959 if (LDEBUG) {
1960 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_EXTERNAL_INCAR")=")" << DEFAULT_VASP_EXTERNAL_INCAR << "\"" << endl;
1961 }
1962 if (LDEBUG) {
1963 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_EXTERNAL_POSCAR")=")" << DEFAULT_VASP_EXTERNAL_POSCAR << "\"" << endl;
1964 }
1965 if (LDEBUG) {
1966 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_EXTERNAL_POTCAR")=")" << DEFAULT_VASP_EXTERNAL_POTCAR << "\"" << endl;
1967 }
1968 if (LDEBUG) {
1969 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_EXTERNAL_KPOINT")=")" << DEFAULT_VASP_EXTERNAL_KPOINTS << "\"" << endl;
1970 }
1971 if (LDEBUG) {
1972 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AIMS_EXTERNAL_CONTROL")=")" << DEFAULT_AIMS_EXTERNAL_CONTROL << "\"" << endl;
1973 }
1974 if (LDEBUG) {
1975 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AIMS_EXTERNAL_GEOM")=")" << DEFAULT_AIMS_EXTERNAL_GEOM << "\"" << endl;
1976 }
1977 if (LDEBUG) {
1978 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_PSEUDOPOTENTIAL_TYPE")=")" << DEFAULT_VASP_PSEUDOPOTENTIAL_TYPE << "\"" << endl;
1979 }
1980 if (LDEBUG) {
1981 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_FORCE_OPTION_RELAX_MODE_SCHEME")=")" << DEFAULT_VASP_FORCE_OPTION_RELAX_MODE_SCHEME << "\"" << endl;
1982 }
1983 if (LDEBUG) {
1984 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_VASP_FORCE_OPTION_RELAX_COUNT\")=" << DEFAULT_VASP_FORCE_OPTION_RELAX_COUNT << endl;
1985 }
1986 if (LDEBUG) {
1987 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_FORCE_OPTION_PREC_SCHEME")=")" << DEFAULT_VASP_FORCE_OPTION_PREC_SCHEME << "\"" << endl;
1988 }
1989 if (LDEBUG) {
1990 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_FORCE_OPTION_ALGO_SCHEME")=")" << DEFAULT_VASP_FORCE_OPTION_ALGO_SCHEME << "\"" << endl;
1991 }
1992 if (LDEBUG) {
1993 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_FORCE_OPTION_METAGGA_SCHEME")=")" << DEFAULT_VASP_FORCE_OPTION_METAGGA_SCHEME << "\"" << endl;
1994 }
1995 if (LDEBUG) {
1996 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_FORCE_OPTION_IVDW_SCHEME")=")" << DEFAULT_VASP_FORCE_OPTION_IVDW_SCHEME << "\"" << endl;
1997 }
1998 if (LDEBUG) {
1999 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_FORCE_OPTION_TYPE_SCHEME")=")" << DEFAULT_VASP_FORCE_OPTION_TYPE_SCHEME << "\"" << endl;
2000 }
2001 if (LDEBUG) {
2002 oss << R"(XHOST.adefault.getattachedutype<int>("DEFAULT_VASP_FORCE_OPTION_ISMEAR_SCHEME")=")" << DEFAULT_VASP_FORCE_OPTION_ISMEAR_SCHEME << "\"" << endl;
2003 }
2004 if (LDEBUG) {
2005 oss << R"(XHOST.adefault.getattachedutype<int>("DEFAULT_VASP_FORCE_OPTION_ISMEAR_STATIC_SCHEME")=")" << DEFAULT_VASP_FORCE_OPTION_ISMEAR_STATIC_SCHEME << "\"" << endl;
2006 }
2007 if (LDEBUG) {
2008 oss << R"(XHOST.adefault.getattachedutype<int>("DEFAULT_VASP_FORCE_OPTION_ISMEAR_BANDS_SCHEME")=")" << DEFAULT_VASP_FORCE_OPTION_ISMEAR_BANDS_SCHEME << "\"" << endl;
2009 }
2010 if (LDEBUG) {
2011 oss << R"(XHOST.adefault.getattachedutype<double>("DEFAULT_VASP_FORCE_OPTION_SIGMA")=")" << DEFAULT_VASP_FORCE_OPTION_SIGMA << "\"" << endl;
2012 }
2013 if (LDEBUG) {
2014 oss << R"(XHOST.adefault.getattachedutype<double>("DEFAULT_VASP_FORCE_OPTION_SIGMA_STATIC")=")" << DEFAULT_VASP_FORCE_OPTION_SIGMA_STATIC << "\"" << endl;
2015 }
2016 if (LDEBUG) {
2017 oss << R"(XHOST.adefault.getattachedutype<double>("DEFAULT_VASP_FORCE_OPTION_SIGMA_BANDS")=")" << DEFAULT_VASP_FORCE_OPTION_SIGMA_BANDS << "\"" << endl;
2018 }
2019 if (LDEBUG) {
2020 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_VASP_FORCE_OPTION_NELM\")=" << DEFAULT_VASP_FORCE_OPTION_NELM << endl; // CO20200624
2021 }
2022 if (LDEBUG) {
2023 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_VASP_FORCE_OPTION_NELM_STATIC\")=" << DEFAULT_VASP_FORCE_OPTION_NELM_STATIC << endl; // CO20200624
2024 }
2025 if (LDEBUG) {
2026 oss << "XHOST.adefault.getattachedutype<int>(\"MAX_VASP_NELM\")=" << MAX_VASP_NELM << endl; // CO20200624
2027 }
2028 if (LDEBUG) {
2029 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_VASP_FORCE_OPTION_ABMIX_SCHEME")=")" << DEFAULT_VASP_FORCE_OPTION_ABMIX_SCHEME << "\"" << endl;
2030 }
2031 if (LDEBUG) {
2032 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_VASP_FORCE_OPTION_SYM\")=" << DEFAULT_VASP_FORCE_OPTION_SYM << endl;
2033 }
2034 if (LDEBUG) {
2035 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_VASP_FORCE_OPTION_SPIN\")=" << DEFAULT_VASP_FORCE_OPTION_SPIN << endl;
2036 }
2037 if (LDEBUG) {
2038 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_1\")=" << DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_1 << endl;
2039 }
2040 if (LDEBUG) {
2041 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_2\")=" << DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_2 << endl;
2042 }
2043 if (LDEBUG) {
2044 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_VASP_FORCE_OPTION_BADER\")=" << DEFAULT_VASP_FORCE_OPTION_BADER << endl;
2045 }
2046 if (LDEBUG) {
2047 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_VASP_FORCE_OPTION_BADER_STATIC\")=" << DEFAULT_VASP_FORCE_OPTION_BADER_STATIC << endl;
2048 }
2049 if (LDEBUG) {
2050 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_VASP_FORCE_OPTION_ELF\")=" << DEFAULT_VASP_FORCE_OPTION_ELF << endl;
2051 }
2052 if (LDEBUG) {
2053 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_VASP_FORCE_OPTION_AUTO_MAGMOM\")=" << DEFAULT_VASP_FORCE_OPTION_AUTO_MAGMOM << endl;
2054 }
2055 if (LDEBUG) {
2056 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_VASP_FORCE_OPTION_WAVECAR\")=" << DEFAULT_VASP_FORCE_OPTION_WAVECAR << endl;
2057 }
2058 if (LDEBUG) {
2059 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_VASP_FORCE_OPTION_CHGCAR\")=" << DEFAULT_VASP_FORCE_OPTION_CHGCAR << endl;
2060 }
2061 if (LDEBUG) {
2062 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_VASP_FORCE_OPTION_LSCOUPLING\")=" << DEFAULT_VASP_FORCE_OPTION_LSCOUPLING << endl;
2063 }
2064
2065 if (LDEBUG) {
2066 oss << "// AFLOW_LIBRARY AFLOW_PROJECT" << endl;
2067 }
2068 if (LDEBUG) {
2069 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_LIBRARY_DIRECTORIES")=")" << DEFAULT_AFLOW_LIBRARY_DIRECTORIES << "\"" << endl;
2070 }
2071 if (LDEBUG) {
2072 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOW_PROJECTS_DIRECTORIES")=")" << DEFAULT_AFLOW_PROJECTS_DIRECTORIES << "\"" << endl;
2073 }
2074 if (LDEBUG) {
2075 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AFLOWDATA_WEB_DIRECTORY")=")" << DEFAULT_AFLOWDATA_WEB_DIRECTORY << "\"" << endl; // CO+ME20200731
2076 }
2077
2078 if (LDEBUG) {
2079 oss << "// DEFAULT PLATON/FINDSYM" << endl;
2080 }
2081 if (LDEBUG) {
2082 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_PLATON_P_EQUAL\")=" << DEFAULT_PLATON_P_EQUAL << endl;
2083 }
2084 if (LDEBUG) {
2085 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_PLATON_P_EXACT\")=" << DEFAULT_PLATON_P_EXACT << endl;
2086 }
2087 if (LDEBUG) {
2088 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_PLATON_P_ANG\")=" << DEFAULT_PLATON_P_ANG << endl;
2089 }
2090 if (LDEBUG) {
2091 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_PLATON_P_D1\")=" << DEFAULT_PLATON_P_D1 << endl;
2092 }
2093 if (LDEBUG) {
2094 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_PLATON_P_D2\")=" << DEFAULT_PLATON_P_D2 << endl;
2095 }
2096 if (LDEBUG) {
2097 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_PLATON_P_D3\")=" << DEFAULT_PLATON_P_D3 << endl;
2098 }
2099 if (LDEBUG) {
2100 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_FINDSYM_TOL\")=" << DEFAULT_FINDSYM_TOL << endl;
2101 }
2102
2103 if (LDEBUG) {
2104 oss << "// DEFAULT GNUPLOT" << endl;
2105 }
2106 if (LDEBUG) {
2107 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_GNUPLOT_EPS_FONT")=")" << DEFAULT_GNUPLOT_EPS_FONT << "\"" << endl;
2108 }
2109 if (LDEBUG) {
2110 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_GNUPLOT_EPS_FONT_BOLD")=")" << DEFAULT_GNUPLOT_EPS_FONT_BOLD << "\"" << endl;
2111 }
2112 if (LDEBUG) {
2113 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_GNUPLOT_EPS_FONT_ITALICS")=")" << DEFAULT_GNUPLOT_EPS_FONT_ITALICS << "\"" << endl;
2114 }
2115 if (LDEBUG) {
2116 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_GNUPLOT_EPS_FONT_BOLD_ITALICS")=")" << DEFAULT_GNUPLOT_EPS_FONT_BOLD_ITALICS << "\"" << endl;
2117 }
2118 if (LDEBUG) {
2119 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_GNUPLOT_PNG_FONT")=")" << DEFAULT_GNUPLOT_PNG_FONT << "\"" << endl;
2120 }
2121 if (LDEBUG) {
2122 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_GNUPLOT_PNG_FONT_BOLD")=")" << DEFAULT_GNUPLOT_PNG_FONT_BOLD << "\"" << endl;
2123 }
2124 if (LDEBUG) {
2125 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_GNUPLOT_PNG_FONT_ITALICS")=")" << DEFAULT_GNUPLOT_PNG_FONT_ITALICS << "\"" << endl;
2126 }
2127 if (LDEBUG) {
2128 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_GNUPLOT_PNG_FONT_BOLD_ITALICS")=")" << DEFAULT_GNUPLOT_PNG_FONT_BOLD_ITALICS << "\"" << endl;
2129 }
2130 if (LDEBUG) {
2131 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_GNUPLOT_GREEK_FONT")=")" << DEFAULT_GNUPLOT_GREEK_FONT << "\"" << endl;
2132 }
2133 if (LDEBUG) {
2134 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_GNUPLOT_GREEK_FONT_BOLD")=")" << DEFAULT_GNUPLOT_GREEK_FONT_BOLD << "\"" << endl;
2135 }
2136 if (LDEBUG) {
2137 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_GNUPLOT_PNG_FONT_ITALICS")=")" << DEFAULT_GNUPLOT_GREEK_FONT_ITALICS << "\"" << endl;
2138 }
2139 if (LDEBUG) {
2140 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_GNUPLOT_PNG_FONT_BOLD_ITALICS")=")" << DEFAULT_GNUPLOT_GREEK_FONT_BOLD_ITALICS << "\"" << endl;
2141 }
2142
2143 if (LDEBUG) {
2144 oss << "// DEFAULT CHULL" << endl;
2145 }
2146 if (LDEBUG) {
2147 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_CHULL_ALLOWED_DFT_TYPES\")=" << DEFAULT_CHULL_ALLOWED_DFT_TYPES << endl;
2148 }
2149 if (LDEBUG) {
2150 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_ALLOW_ALL_FORMATION_ENERGIES\")=" << DEFAULT_CHULL_ALLOW_ALL_FORMATION_ENERGIES << endl;
2151 }
2152 if (LDEBUG) {
2153 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_CHULL_COUNT_THRESHOLD_BINARIES\")=" << DEFAULT_CHULL_COUNT_THRESHOLD_BINARIES << endl;
2154 }
2155 if (LDEBUG) {
2156 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_PERFORM_OUTLIER_ANALYSIS\")=" << DEFAULT_CHULL_PERFORM_OUTLIER_ANALYSIS << endl;
2157 }
2158 if (LDEBUG) {
2159 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_CHULL_OUTLIER_ANALYSIS_COUNT_THRESHOLD_BINARIES\")=" << DEFAULT_CHULL_OUTLIER_ANALYSIS_COUNT_THRESHOLD_BINARIES << endl;
2160 }
2161 if (LDEBUG) {
2162 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_CHULL_OUTLIER_MULTIPLIER\")=" << DEFAULT_CHULL_OUTLIER_MULTIPLIER << endl;
2163 }
2164 if (LDEBUG) {
2165 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_CHULL_IGNORE_KNOWN_ILL_CONVERGED\")=" << DEFAULT_CHULL_IGNORE_KNOWN_ILL_CONVERGED << endl;
2166 }
2167 if (LDEBUG) {
2168 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_CHULL_LATEX_BANNER\")=" << DEFAULT_CHULL_LATEX_BANNER << endl;
2169 }
2170 if (LDEBUG) {
2171 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_LATEX_COMPOUNDS_COLUMN\")=" << DEFAULT_CHULL_LATEX_COMPOUNDS_COLUMN << endl;
2172 }
2173 if (LDEBUG) {
2174 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_LATEX_STOICH_HEADER\")=" << DEFAULT_CHULL_LATEX_STOICH_HEADER << endl;
2175 }
2176 if (LDEBUG) {
2177 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_LATEX_PLOT_UNARIES\")=" << DEFAULT_CHULL_LATEX_PLOT_UNARIES << endl;
2178 }
2179 if (LDEBUG) {
2180 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_CHULL_LATEX_PLOT_OFF_HULL\")=" << DEFAULT_CHULL_LATEX_PLOT_OFF_HULL << endl;
2181 }
2182 if (LDEBUG) {
2183 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_LATEX_PLOT_UNSTABLE\")=" << DEFAULT_CHULL_LATEX_PLOT_UNSTABLE << endl;
2184 }
2185 if (LDEBUG) {
2186 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_CHULL_LATEX_FILTER_SCHEME")=")" << DEFAULT_CHULL_LATEX_FILTER_SCHEME << "\"" << endl;
2187 }
2188 if (LDEBUG) {
2189 oss << "XHOST.adefault.getattachedutype<double>(\"DEFAULT_CHULL_LATEX_FILTER_VALUE\")=" << DEFAULT_CHULL_LATEX_FILTER_VALUE << endl;
2190 }
2191 if (LDEBUG) {
2192 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_LATEX_COLOR_BAR\")=" << DEFAULT_CHULL_LATEX_COLOR_BAR << endl;
2193 }
2194 if (LDEBUG) {
2195 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_LATEX_HEAT_MAP\")=" << DEFAULT_CHULL_LATEX_HEAT_MAP << endl;
2196 }
2197 if (LDEBUG) {
2198 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_LATEX_COLOR_GRADIENT\")=" << DEFAULT_CHULL_LATEX_COLOR_GRADIENT << endl;
2199 }
2200 if (LDEBUG) {
2201 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_CHULL_LATEX_COLOR_MAP")=")" << DEFAULT_CHULL_LATEX_COLOR_MAP << "\"" << endl;
2202 }
2203 if (LDEBUG) {
2204 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_CHULL_LATEX_TERNARY_LABEL_COLOR")=")" << DEFAULT_CHULL_LATEX_TERNARY_LABEL_COLOR << "\"" << endl;
2205 }
2206 if (LDEBUG) {
2207 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_LATEX_REVERSE_AXIS\")=" << DEFAULT_CHULL_LATEX_REVERSE_AXIS << endl;
2208 }
2209 if (LDEBUG) {
2210 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_LATEX_FACET_LINE_DROP_SHADOW\")=" << DEFAULT_CHULL_LATEX_FACET_LINE_DROP_SHADOW << endl;
2211 }
2212 if (LDEBUG) {
2213 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_CHULL_LATEX_LINKS\")=" << DEFAULT_CHULL_LATEX_LINKS << endl;
2214 }
2215 if (LDEBUG) {
2216 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_CHULL_LATEX_LABEL_NAME")=")" << DEFAULT_CHULL_LATEX_LABEL_NAME << "\"" << endl;
2217 }
2218 if (LDEBUG) {
2219 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_LATEX_META_LABELS\")=" << DEFAULT_CHULL_LATEX_META_LABELS << endl;
2220 }
2221 if (LDEBUG) {
2222 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_LATEX_LABELS_OFF_HULL\")=" << DEFAULT_CHULL_LATEX_LABELS_OFF_HULL << endl;
2223 }
2224 if (LDEBUG) {
2225 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_CHULL_LATEX_PLOT_REDUCED_COMPOSITION\")=" << DEFAULT_CHULL_LATEX_PLOT_REDUCED_COMPOSITION << endl;
2226 }
2227 if (LDEBUG) {
2228 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_LATEX_HELVETICA_FONT\")=" << DEFAULT_CHULL_LATEX_HELVETICA_FONT << endl;
2229 }
2230 if (LDEBUG) {
2231 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_CHULL_LATEX_FONT_SIZE")=")" << DEFAULT_CHULL_LATEX_FONT_SIZE << "\"" << endl;
2232 }
2233 if (LDEBUG) {
2234 oss << "XHOST.adefault.getattachedutype<bool>(\"DEFAULT_CHULL_LATEX_ROTATE_LABELS\")=" << DEFAULT_CHULL_LATEX_ROTATE_LABELS << endl;
2235 }
2236 if (LDEBUG) {
2237 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_CHULL_LATEX_BOLD_LABELS\")=" << DEFAULT_CHULL_LATEX_BOLD_LABELS << endl;
2238 }
2239 if (LDEBUG) {
2240 oss << "XHOST.adefault.getattachedutype<int>(\"DEFAULT_CHULL_PNG_RESOLUTION\")=" << DEFAULT_CHULL_PNG_RESOLUTION << endl;
2241 }
2242
2243 if (LDEBUG) {
2244 oss << "// DEFAULTS GFA" << endl; // CO20190628
2245 }
2246 if (LDEBUG) {
2247 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_GFA_FORMATION_ENTHALPY_CUTOFF\")=" << DEFAULT_GFA_FORMATION_ENTHALPY_CUTOFF << endl; // CO20190628
2248 }
2249
2250 if (LDEBUG) {
2251 oss << "// DEFAULTS ARUN" << endl;
2252 }
2253 if (LDEBUG) {
2254 oss << R"(XHOST.adefault.getattachedscheme("ARUN_DIRECTORY_PREFIX")=")" << ARUN_DIRECTORY_PREFIX << "\"" << endl;
2255 }
2256
2257 if (LDEBUG) {
2258 oss << "// DEFAULTS POCC" << endl;
2259 }
2260 if (LDEBUG) {
2261 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_POCC_STRUCTURE_GENERATION_ALGO")=")" << DEFAULT_POCC_STRUCTURE_GENERATION_ALGO << "\"" << endl;
2262 }
2263 if (LDEBUG) {
2264 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_POCC_TEMPERATURE_STRING")=")" << DEFAULT_POCC_TEMPERATURE_STRING << "\"" << endl;
2265 }
2266 if (LDEBUG) {
2267 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_POCC_EXCLUDE_UNSTABLE\")=" << DEFAULT_POCC_EXCLUDE_UNSTABLE << endl;
2268 }
2269 if (LDEBUG) {
2270 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_POCC_SITE_TOL\")=" << DEFAULT_POCC_SITE_TOL << endl;
2271 }
2272 if (LDEBUG) {
2273 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_POCC_STOICH_TOL\")=" << DEFAULT_POCC_STOICH_TOL << endl;
2274 }
2275 if (LDEBUG) {
2276 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_UFF_BONDING_DISTANCE\")=" << DEFAULT_UFF_BONDING_DISTANCE << endl;
2277 }
2278 if (LDEBUG) {
2279 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_UFF_ENERGY_TOLERANCE\")=" << DEFAULT_UFF_ENERGY_TOLERANCE << endl;
2280 }
2281 if (LDEBUG) {
2282 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_UFF_CLUSTER_RADIUS\")=" << DEFAULT_UFF_CLUSTER_RADIUS << endl;
2283 }
2284 if (LDEBUG) {
2285 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_POCC_RDF_RMAX\")=" << DEFAULT_POCC_RDF_RMAX << endl;
2286 }
2287 if (LDEBUG) {
2288 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_POCC_RDF_NBINS\")=" << DEFAULT_POCC_RDF_NBINS << endl;
2289 }
2290 if (LDEBUG) {
2291 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_POCC_PERFORM_ROBUST_STRUCTURE_COMPARISON\")=" << DEFAULT_POCC_PERFORM_ROBUST_STRUCTURE_COMPARISON << endl;
2292 }
2293 if (LDEBUG) {
2294 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_POCC_WRITE_OUT_ALL_SUPERCELLS\")=" << DEFAULT_POCC_WRITE_OUT_ALL_SUPERCELLS << endl;
2295 }
2296 if (LDEBUG) {
2297 oss << R"(XHOST.adefault.getattachedscheme("POCC_FILE_PREFIX")=")" << POCC_FILE_PREFIX << "\"" << endl;
2298 }
2299 if (LDEBUG) {
2300 oss << R"(XHOST.adefault.getattachedscheme("POCC_OUT_FILE")=")" << POCC_OUT_FILE << "\"" << endl;
2301 }
2302 if (LDEBUG) {
2303 oss << R"(XHOST.adefault.getattachedscheme("POCC_APL_OUT_FILE")=")" << POCC_APL_OUT_FILE << "\"" << endl; // ME20210927
2304 }
2305 if (LDEBUG) {
2306 oss << R"(XHOST.adefault.getattachedscheme("POCC_ALL_SUPERCELLS_FILE")=")" << POCC_ALL_SUPERCELLS_FILE << "\"" << endl;
2307 }
2308 if (LDEBUG) {
2309 oss << R"(XHOST.adefault.getattachedscheme("POCC_UNIQUE_SUPERCELLS_FILE")=")" << POCC_UNIQUE_SUPERCELLS_FILE << "\"" << endl;
2310 }
2311 if (LDEBUG) {
2312 oss << R"(XHOST.adefault.getattachedscheme("POCC_ALL_HNF_MATRICES_FILE")=")" << POCC_ALL_HNF_MATRICES_FILE << "\"" << endl;
2313 }
2314 if (LDEBUG) {
2315 oss << R"(XHOST.adefault.getattachedscheme("POCC_ALL_SITE_CONFIGURATIONS_FILE")=")" << POCC_ALL_SITE_CONFIGURATIONS_FILE << "\"" << endl;
2316 }
2317 if (LDEBUG) {
2318 oss << R"(XHOST.adefault.getattachedscheme("POCC_DOSCAR_FILE")=")" << POCC_DOSCAR_FILE << "\"" << endl;
2319 }
2320 if (LDEBUG) {
2321 oss << R"(XHOST.adefault.getattachedscheme("POCC_PHDOSCAR_FILE")=")" << POCC_PHDOSCAR_FILE << "\"" << endl; // ME20210927
2322 }
2323 if (LDEBUG) {
2324 oss << R"(XHOST.adefault.getattachedscheme("POCC_ANIONS_LIST")=")" << POCC_ANIONS_LIST << "\"" << endl;
2325 }
2326
2327 if (LDEBUG) {
2328 oss << "// DEFAULTS APL" << endl;
2329 }
2330 if (LDEBUG) {
2331 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_PREC")=")" << DEFAULT_APL_PREC << "\"" << endl;
2332 }
2333 if (LDEBUG) {
2334 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_ENGINE")=")" << DEFAULT_APL_ENGINE << "\"" << endl;
2335 }
2336 if (LDEBUG) {
2337 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_HIBERNATE\")=" << DEFAULT_APL_HIBERNATE << endl; // ME20190112
2338 }
2339 if (LDEBUG) {
2340 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_MINSHELL\")=" << DEFAULT_APL_MINSHELL << endl; // ME20190112
2341 }
2342 if (LDEBUG) {
2343 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_MINATOMS\")=" << DEFAULT_APL_MINATOMS << endl; // ME20190112
2344 }
2345 if (LDEBUG) {
2346 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_POLAR\")=" << DEFAULT_APL_POLAR << endl; // ME20190112
2347 }
2348 if (LDEBUG) {
2349 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_DMAG\")=" << DEFAULT_APL_DMAG << endl; // ME20190112
2350 }
2351 if (LDEBUG) {
2352 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_DXYZONLY\")=" << DEFAULT_APL_DXYZONLY << endl; // ME20190112
2353 }
2354 if (LDEBUG) {
2355 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_DSYMMETRIZE\")=" << DEFAULT_APL_DSYMMETRIZE << endl;
2356 }
2357 if (LDEBUG) {
2358 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_DINEQUIV_ONLY\")=" << DEFAULT_APL_DINEQUIV_ONLY << endl;
2359 }
2360 if (LDEBUG) {
2361 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_DPM")=")" << DEFAULT_APL_DPM << "\"" << endl;
2362 }
2363 if (LDEBUG) {
2364 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_RELAX\")=" << DEFAULT_APL_RELAX << endl; // ME20190112
2365 }
2366 if (LDEBUG) {
2367 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_RELAX_COMMENSURATE\")=" << DEFAULT_APL_RELAX_COMMENSURATE << endl; // ME20200427
2368 }
2369 if (LDEBUG) {
2370 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_ZEROSTATE\")=" << DEFAULT_APL_ZEROSTATE << endl; // ME20190112
2371 }
2372 if (LDEBUG) {
2373 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_ZEROSTATE_CHGCAR\")=" << DEFAULT_APL_ZEROSTATE_CHGCAR << endl; // ME20191029
2374 }
2375 if (LDEBUG) {
2376 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_USE_LEPSILON\")=" << DEFAULT_APL_USE_LEPSILON << endl; // ME20190112
2377 }
2378 if (LDEBUG) {
2379 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_FREQFORMAT")=")" << DEFAULT_APL_FREQFORMAT << "\"" << endl;
2380 }
2381 if (LDEBUG) {
2382 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_DC\")=" << DEFAULT_APL_DC << endl; // ME20190112
2383 }
2384 if (LDEBUG) {
2385 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_DCPATH")=")" << DEFAULT_APL_DCPATH << "\"" << endl;
2386 }
2387 if (LDEBUG) {
2388 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_DCPOINTS\")=" << DEFAULT_APL_DCPOINTS << endl; // ME20190112
2389 }
2390 if (LDEBUG) {
2391 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_DOS\")=" << DEFAULT_APL_DOS << endl; // ME20190112
2392 }
2393 if (LDEBUG) {
2394 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_DOSMETHOD")=")" << DEFAULT_APL_DOSMETHOD << "\"" << endl;
2395 }
2396 if (LDEBUG) {
2397 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_DOSMESH")=")" << DEFAULT_APL_DOSMESH << "\"" << endl;
2398 }
2399 if (LDEBUG) {
2400 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_DOSPOINTS\")=" << DEFAULT_APL_DOSPOINTS << endl; // ME20190112
2401 }
2402 if (LDEBUG) {
2403 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_DOSSMEAR\")=" << DEFAULT_APL_DOSSMEAR << endl; // ME20190112
2404 }
2405 if (LDEBUG) {
2406 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_DOS_PROJECT\")=" << DEFAULT_APL_DOS_PROJECT << endl; // ME20200213
2407 }
2408 if (LDEBUG) {
2409 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_TP\")=" << DEFAULT_APL_TP << endl; // ME20190112
2410 }
2411 if (LDEBUG) {
2412 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_DISPLACEMENTS\")=" << DEFAULT_APL_DISPLACEMENTS << endl; // ME20200421
2413 }
2414 if (LDEBUG) {
2415 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_TPT")=")" << DEFAULT_APL_TPT << "\"" << endl;
2416 }
2417 if (LDEBUG) {
2418 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_GVEL\")=" << DEFAULT_APL_GVEL << endl; // ME20200517
2419 }
2420 if (LDEBUG) {
2421 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_FILE_PREFIX")=")" << DEFAULT_APL_FILE_PREFIX << "\"" << endl;
2422 }
2423 if (LDEBUG) {
2424 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_OUT_FILE")=")" << DEFAULT_APL_OUT_FILE << "\"" << endl; // ME20210927
2425 }
2426 if (LDEBUG) {
2427 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_PDIS_FILE")=")" << DEFAULT_APL_PDIS_FILE << "\"" << endl;
2428 }
2429 if (LDEBUG) {
2430 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_PDOS_FILE")=")" << DEFAULT_APL_PDOS_FILE << "\"" << endl;
2431 }
2432 if (LDEBUG) {
2433 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_THERMO_FILE")=")" << DEFAULT_APL_THERMO_FILE << "\"" << endl;
2434 }
2435 if (LDEBUG) {
2436 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_THERMO_JSON")=")" << DEFAULT_APL_THERMO_JSON << "\"" << endl; // ME20211019
2437 }
2438 if (LDEBUG) {
2439 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_DYNMAT_FILE")=")" << DEFAULT_APL_DYNMAT_FILE << "\"" << endl;
2440 }
2441 if (LDEBUG) {
2442 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_HARMIFC_FILE")=")" << DEFAULT_APL_HARMIFC_FILE << "\"" << endl;
2443 }
2444 if (LDEBUG) {
2445 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_POLAR_FILE")=")" << DEFAULT_APL_POLAR_FILE << "\"" << endl; // ME20200415
2446 }
2447 if (LDEBUG) {
2448 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_HSKPTS_FILE")=")" << DEFAULT_APL_HSKPTS_FILE << "\"" << endl;
2449 }
2450 if (LDEBUG) {
2451 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_MSQRDISP_FILE")=")" << DEFAULT_APL_MSQRDISP_FILE << "\"" << endl; // ME20200329
2452 }
2453 if (LDEBUG) {
2454 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_GVEL_FILE")=")" << DEFAULT_APL_GVEL_FILE << "\"" << endl; // ME20200517
2455 }
2456 // ME20190614 BEGIN
2457 if (LDEBUG) {
2458 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_PHDOSCAR_FILE")=")" << DEFAULT_APL_PHDOSCAR_FILE << "\"" << endl;
2459 }
2460 if (LDEBUG) {
2461 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_PHPOSCAR_FILE")=")" << DEFAULT_APL_PHPOSCAR_FILE << "\"" << endl;
2462 }
2463 if (LDEBUG) {
2464 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_PHKPOINTS_FILE")=")" << DEFAULT_APL_PHKPOINTS_FILE << "\"" << endl;
2465 }
2466 if (LDEBUG) {
2467 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_PHEIGENVAL_FILE")=")" << DEFAULT_APL_PHEIGENVAL_FILE << "\"" << endl;
2468 }
2469 // ME20190614 END
2470 if (LDEBUG) {
2471 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_STATE_FILE")=")" << DEFAULT_APL_STATE_FILE << "\"" << endl; // ME20200224
2472 }
2473 // ME20200329 BEGIN
2474 if (LDEBUG) {
2475 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_APL_ADISP_SCENE_FORMAT")=")" << DEFAULT_APL_ADISP_SCENE_FORMAT << "\"" << endl;
2476 }
2477 if (LDEBUG) {
2478 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_ADISP_AMPLITUDE\")=" << DEFAULT_APL_ADISP_AMPLITUDE << endl;
2479 }
2480 if (LDEBUG) {
2481 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_ADISP_NSTEPS\")=" << DEFAULT_APL_ADISP_NSTEPS << endl;
2482 }
2483 if (LDEBUG) {
2484 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_APL_ADISP_NPERIODS\")=" << DEFAULT_APL_ADISP_NPERIODS << endl;
2485 }
2486 // ME20200329 END
2487
2488 if (LDEBUG) {
2489 oss << "// DEFAULTS QHA" << endl;
2490 }
2491 if (LDEBUG) {
2492 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_MODE")=")" << DEFAULT_QHA_MODE << "\"" << endl;
2493 }
2494 if (LDEBUG) {
2495 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QHA_EOS\")=" << DEFAULT_QHA_EOS << endl;
2496 }
2497 if (LDEBUG) {
2498 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_EOS_DISTORTION_RANGE")=")" << DEFAULT_QHA_EOS_DISTORTION_RANGE << "\"" << endl;
2499 }
2500 if (LDEBUG) {
2501 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_EOS_MODEL")=")" << DEFAULT_QHA_EOS_MODEL << "\"" << endl; // AS20200818
2502 }
2503 if (LDEBUG) {
2504 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QHA_GP_DISTORTION\")=" << DEFAULT_QHA_GP_DISTORTION << endl;
2505 }
2506 if (LDEBUG) {
2507 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QHA_TAYLOR_EXPANSION_ORDER\")=" << DEFAULT_QHA_TAYLOR_EXPANSION_ORDER << endl; // AS20200602
2508 }
2509 if (LDEBUG) {
2510 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QHA_INCLUDE_ELEC_CONTRIB\")=" << DEFAULT_QHA_INCLUDE_ELEC_CONTRIB << endl;
2511 }
2512 if (LDEBUG) {
2513 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QHA_SOMMERFELD_EXPANSION\")=" << DEFAULT_QHA_SOMMERFELD_EXPANSION << endl; // AS20200528
2514 }
2515 if (LDEBUG) {
2516 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_PDIS_T")=")" << DEFAULT_QHA_PDIS_T << "\"" << endl;
2517 }
2518 // AS20200508 BEGIN
2519 if (LDEBUG) {
2520 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QHA_GP_FINITE_DIFF\")=" << DEFAULT_QHA_GP_FINITE_DIFF << endl;
2521 }
2522 if (LDEBUG) {
2523 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QHA_IGNORE_IMAGINARY\")=" << DEFAULT_QHA_IGNORE_IMAGINARY << endl;
2524 }
2525 if (LDEBUG) {
2526 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QHA_RELAX_IONS_CELL\")=" << DEFAULT_QHA_IGNORE_IMAGINARY << endl; // AS20201123
2527 }
2528 if (LDEBUG) {
2529 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_FILE_PREFIX")=")" << DEFAULT_QHA_FILE_PREFIX << "\"" << endl;
2530 }
2531 // AS20200709 BEGIN
2532 if (LDEBUG) {
2533 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA3P_FILE_PREFIX")=")" << DEFAULT_QHA3P_FILE_PREFIX << "\"" << endl;
2534 }
2535 if (LDEBUG) {
2536 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHANP_FILE_PREFIX")=")" << DEFAULT_QHANP_FILE_PREFIX << "\"" << endl;
2537 }
2538 if (LDEBUG) {
2539 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_SCQHA_FILE_PREFIX")=")" << DEFAULT_SCQHA_FILE_PREFIX << "\"" << endl;
2540 }
2541 // AS20200709 END
2542 if (LDEBUG) {
2543 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_GP_PATH_FILE")=")" << DEFAULT_QHA_GP_PATH_FILE << "\"" << endl;
2544 }
2545 if (LDEBUG) {
2546 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_GP_MESH_FILE")=")" << DEFAULT_QHA_GP_MESH_FILE << "\"" << endl;
2547 }
2548 if (LDEBUG) {
2549 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_GP_AVG_FILE")=")" << DEFAULT_QHA_GP_AVG_FILE << "\"" << endl;
2550 }
2551 if (LDEBUG) {
2552 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_THERMO_FILE")=")" << DEFAULT_QHA_THERMO_FILE << "\"" << endl;
2553 }
2554 if (LDEBUG) {
2555 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_FREQS_FILE")=")" << DEFAULT_QHA_FREQS_FILE << "\"" << endl;
2556 }
2557 if (LDEBUG) {
2558 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_FVT_FILE")=")" << DEFAULT_QHA_FVT_FILE << "\"" << endl;
2559 }
2560 // AS20200508 END
2561 if (LDEBUG) {
2562 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_COEFF_FILE")=")" << DEFAULT_QHA_COEFF_FILE << "\"" << endl; // AS20210517
2563 }
2564 if (LDEBUG) {
2565 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_IMAG_FILE")=")" << DEFAULT_QHA_IMAG_FILE << "\"" << endl; // AS20210517
2566 }
2567 if (LDEBUG) {
2568 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_PDIS_FILE")=")" << DEFAULT_QHA_PDIS_FILE << "\"" << endl;
2569 }
2570 if (LDEBUG) {
2571 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_PDOS_FILE")=")" << DEFAULT_QHA_PDOS_FILE << "\"" << endl; // AS20201201
2572 }
2573 if (LDEBUG) {
2574 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_QHA_KPOINTS_FILE")=")" << DEFAULT_QHA_KPOINTS_FILE << "\"" << endl; // AS20201112
2575 }
2576 // AS20210914 BEGIN
2577 if (LDEBUG) {
2578 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_POCC_QHA_THERMO_FILE")=")" << DEFAULT_POCC_QHA_THERMO_FILE << "\"" << endl;
2579 }
2580 if (LDEBUG) {
2581 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_POCC_QHA_AVGTHERMO_FILE")=")" << DEFAULT_POCC_QHA_AVGTHERMO_FILE << "\"" << endl;
2582 }
2583 // AS20210914 END
2584 if (LDEBUG) {
2585 oss << "// DEFAULTS AAPL" << endl;
2586 }
2587 if (LDEBUG) {
2588 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_BTE")=")" << DEFAULT_AAPL_BTE << "\"" << endl;
2589 }
2590 //[ME20181226]if(LDEBUG) oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AAPL_BZMETHOD\")=\"" << DEFAULT_AAPL_BZMETHOD << "\"" << endl;
2591 if (LDEBUG) {
2592 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AAPL_FOURTH_ORDER\")=" << DEFAULT_AAPL_FOURTH_ORDER << endl;
2593 }
2594 if (LDEBUG) {
2595 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_CUT_RAD")=")" << DEFAULT_AAPL_CUT_RAD << "\"" << endl;
2596 }
2597 if (LDEBUG) {
2598 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_CUT_SHELL")=")" << DEFAULT_AAPL_CUT_SHELL << "\"" << endl;
2599 }
2600 if (LDEBUG) {
2601 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_THERMALGRID")=")" << DEFAULT_AAPL_THERMALGRID << "\"" << endl;
2602 }
2603 if (LDEBUG) {
2604 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_TCT")=")" << DEFAULT_AAPL_TCT << "\"" << endl;
2605 }
2606 if (LDEBUG) {
2607 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AAPL_SUMRULE\")=" << DEFAULT_AAPL_SUMRULE << endl; // ME20190112
2608 }
2609 if (LDEBUG) {
2610 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AAPL_SUMRULE_MAX_ITER\")=" << DEFAULT_AAPL_SUMRULE_MAX_ITER << endl; // ME20190112
2611 }
2612 if (LDEBUG) {
2613 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AAPL_MIXING_COEFFICIENT\")=" << DEFAULT_AAPL_MIXING_COEFFICIENT << endl; // ME20190112
2614 }
2615 if (LDEBUG) {
2616 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AAPL_ISOTOPE\")=" << DEFAULT_AAPL_ISOTOPE << endl; // ME20190112
2617 }
2618 if (LDEBUG) {
2619 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AAPL_BOUNDARY\")=" << DEFAULT_AAPL_BOUNDARY << endl; // ME20190112
2620 }
2621 if (LDEBUG) {
2622 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AAPL_CUMULATIVEK\")=" << DEFAULT_AAPL_CUMULATIVEK << endl; // ME20190112
2623 }
2624 if (LDEBUG) {
2625 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AAPL_NANO_SIZE\")=" << DEFAULT_AAPL_NANO_SIZE << endl; // ME20190112
2626 }
2627 if (LDEBUG) {
2628 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_FILE_PREFIX")=")" << DEFAULT_AAPL_FILE_PREFIX << "\"" << endl;
2629 }
2630 if (LDEBUG) {
2631 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_IRRQPTS_FILE")=")" << DEFAULT_AAPL_IRRQPTS_FILE << "\"" << endl;
2632 }
2633 if (LDEBUG) {
2634 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_GVEL_FILE")=")" << DEFAULT_AAPL_GVEL_FILE << "\"" << endl;
2635 }
2636 if (LDEBUG) {
2637 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_PS_FILE")=")" << DEFAULT_AAPL_PS_FILE << "\"" << endl; // ME20191104
2638 }
2639 if (LDEBUG) {
2640 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_GRUENEISEN_FILE")=")" << DEFAULT_AAPL_GRUENEISEN_FILE << "\"" << endl; // ME20191104
2641 }
2642 if (LDEBUG) {
2643 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_RATES_FILE")=")" << DEFAULT_AAPL_RATES_FILE << "\"" << endl;
2644 }
2645 if (LDEBUG) {
2646 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_RATES_3RD_FILE")=")" << DEFAULT_AAPL_RATES_3RD_FILE << "\"" << endl;
2647 }
2648 if (LDEBUG) {
2649 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_RATES_4TH_FILE")=")" << DEFAULT_AAPL_RATES_4TH_FILE << "\"" << endl;
2650 }
2651 if (LDEBUG) {
2652 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_ISOTOPE_FILE")=")" << DEFAULT_AAPL_ISOTOPE_FILE << "\"" << endl;
2653 }
2654 if (LDEBUG) {
2655 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_BOUNDARY_FILE")=")" << DEFAULT_AAPL_BOUNDARY_FILE << "\"" << endl;
2656 }
2657 if (LDEBUG) {
2658 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AAPL_TCOND_FILE")=")" << DEFAULT_AAPL_TCOND_FILE << "\"" << endl;
2659 }
2660
2661 if (LDEBUG) {
2662 oss << "// DEFAULTS AEL" << endl;
2663 }
2664 if (LDEBUG) {
2665 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_STRAIN_SYMMETRY\")=" << AFLOWRC_DEFAULT_AEL_STRAIN_SYMMETRY << endl;
2666 }
2667 if (LDEBUG) {
2668 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_NNORMAL_STRAINS\")=" << AFLOWRC_DEFAULT_AEL_NNORMAL_STRAINS << endl;
2669 }
2670 if (LDEBUG) {
2671 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_NSHEAR_STRAINS\")=" << AFLOWRC_DEFAULT_AEL_NSHEAR_STRAINS << endl;
2672 }
2673 if (LDEBUG) {
2674 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_NORMAL_STRAIN_STEP\")=" << AFLOWRC_DEFAULT_AEL_NORMAL_STRAIN_STEP << endl;
2675 }
2676 if (LDEBUG) {
2677 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_SHEAR_STRAIN_STEP\")=" << AFLOWRC_DEFAULT_AEL_SHEAR_STRAIN_STEP << endl;
2678 }
2679 if (LDEBUG) {
2680 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_ORIGIN_STRAIN_CALC\")=" << AFLOWRC_DEFAULT_AEL_ORIGIN_STRAIN_CALC << endl;
2681 }
2682 if (LDEBUG) {
2683 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_ORIGIN_STRAIN_FIT\")=" << AFLOWRC_DEFAULT_AEL_ORIGIN_STRAIN_FIT << endl;
2684 }
2685 if (LDEBUG) {
2686 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_RELAXED_STRUCT_FIT\")=" << AFLOWRC_DEFAULT_AEL_RELAXED_STRUCT_FIT << endl;
2687 }
2688 if (LDEBUG) {
2689 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_NEG_STRAINS\")=" << AFLOWRC_DEFAULT_AEL_NEG_STRAINS << endl;
2690 }
2691 if (LDEBUG) {
2692 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_NIND_STRAIN_DIRS\")=" << AFLOWRC_DEFAULT_AEL_NIND_STRAIN_DIRS << endl;
2693 }
2694 if (LDEBUG) {
2695 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_VASPSYM\")=" << AFLOWRC_DEFAULT_AEL_VASPSYM << endl;
2696 }
2697 if (LDEBUG) {
2698 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_PRECACC_ALGONORM\")=" << AFLOWRC_DEFAULT_AEL_PRECACC_ALGONORM << endl;
2699 }
2700 if (LDEBUG) {
2701 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_VASPRUNXML_STRESS\")=" << AFLOWRC_DEFAULT_AEL_VASPRUNXML_STRESS << endl;
2702 }
2703 if (LDEBUG) {
2704 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_AUTOSKIP_FAILED_ARUNS\")=" << AFLOWRC_DEFAULT_AEL_AUTOSKIP_FAILED_ARUNS << endl;
2705 }
2706 if (LDEBUG) {
2707 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_SKIP_ARUNS_MAX\")=" << AFLOWRC_DEFAULT_AEL_SKIP_ARUNS_MAX << endl;
2708 }
2709 if (LDEBUG) {
2710 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_CHECK_ELASTIC_SYMMETRY\")=" << AFLOWRC_DEFAULT_AEL_CHECK_ELASTIC_SYMMETRY << endl;
2711 }
2712 if (LDEBUG) {
2713 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_SYMMETRIZE\")=" << AFLOWRC_DEFAULT_AEL_SYMMETRIZE << endl;
2714 }
2715 if (LDEBUG) {
2716 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AEL_FILE_PREFIX")=")" << AFLOWRC_DEFAULT_AEL_FILE_PREFIX << "\"" << endl;
2717 }
2718 if (LDEBUG) {
2719 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_WRITE_FULL_RESULTS\")=" << AFLOWRC_DEFAULT_AEL_WRITE_FULL_RESULTS << endl;
2720 }
2721 if (LDEBUG) {
2722 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AEL_DIRNAME_ARUN\")=" << AFLOWRC_DEFAULT_AEL_DIRNAME_ARUN << endl;
2723 }
2724
2725 if (LDEBUG) {
2726 oss << "// DEFAULTS AGL" << endl;
2727 }
2728 if (LDEBUG) {
2729 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_AEL_POISSON_RATIO\")=" << AFLOWRC_DEFAULT_AGL_AEL_POISSON_RATIO << endl;
2730 }
2731 if (LDEBUG) {
2732 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_NSTRUCTURES\")=" << AFLOWRC_DEFAULT_AGL_NSTRUCTURES << endl;
2733 }
2734 if (LDEBUG) {
2735 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_STRAIN_STEP\")=" << AFLOWRC_DEFAULT_AGL_STRAIN_STEP << endl;
2736 }
2737 if (LDEBUG) {
2738 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_AUTOSKIP_FAILED_ARUNS\")=" << AFLOWRC_DEFAULT_AGL_AUTOSKIP_FAILED_ARUNS << endl;
2739 }
2740 if (LDEBUG) {
2741 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_SKIP_ARUNS_MAX\")=" << AFLOWRC_DEFAULT_AEL_SKIP_ARUNS_MAX << endl;
2742 }
2743 if (LDEBUG) {
2744 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_NTEMPERATURE\")=" << AFLOWRC_DEFAULT_AGL_NTEMPERATURE << endl;
2745 }
2746 if (LDEBUG) {
2747 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_STEMPERATURE\")=" << AFLOWRC_DEFAULT_AGL_STEMPERATURE << endl;
2748 }
2749 if (LDEBUG) {
2750 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_NPRESSURE\")=" << AFLOWRC_DEFAULT_AGL_NPRESSURE << endl;
2751 }
2752 if (LDEBUG) {
2753 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_SPRESSURE\")=" << AFLOWRC_DEFAULT_AGL_SPRESSURE << endl;
2754 }
2755 if (LDEBUG) {
2756 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_POISSON_RATIO\")=" << AFLOWRC_DEFAULT_AGL_POISSON_RATIO << endl;
2757 }
2758 if (LDEBUG) {
2759 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_IEOS\")=" << AFLOWRC_DEFAULT_AGL_IEOS << endl;
2760 }
2761 if (LDEBUG) {
2762 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_IDEBYE\")=" << AFLOWRC_DEFAULT_AGL_IDEBYE << endl;
2763 }
2764 if (LDEBUG) {
2765 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_FIT_TYPE\")=" << AFLOWRC_DEFAULT_AGL_FIT_TYPE << endl;
2766 }
2767 if (LDEBUG) {
2768 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_CHECK_EV_CONCAVITY\")=" << AFLOWRC_DEFAULT_AGL_CHECK_EV_CONCAVITY << endl;
2769 }
2770 if (LDEBUG) {
2771 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_CHECK_EV_MIN\")=" << AFLOWRC_DEFAULT_AGL_CHECK_EV_MIN << endl;
2772 }
2773 if (LDEBUG) {
2774 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_HUGONIOT_CALC\")=" << AFLOWRC_DEFAULT_AGL_HUGONIOT_CALC << endl;
2775 }
2776 if (LDEBUG) {
2777 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_HUGONIOT_EXTRAPOLATE\")=" << AFLOWRC_DEFAULT_AGL_HUGONIOT_EXTRAPOLATE << endl;
2778 }
2779 if (LDEBUG) {
2780 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_RUN_ALL_PRESSURE_TEMPERATURE\")=" << AFLOWRC_DEFAULT_AGL_RUN_ALL_PRESSURE_TEMPERATURE << endl;
2781 }
2782 if (LDEBUG) {
2783 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_AGL_FILE_PREFIX")=")" << AFLOWRC_DEFAULT_AGL_FILE_PREFIX << "\"" << endl;
2784 }
2785 if (LDEBUG) {
2786 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_WRITE_FULL_RESULTS\")=" << AFLOWRC_DEFAULT_AGL_WRITE_FULL_RESULTS << endl;
2787 }
2788 if (LDEBUG) {
2789 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_DIRNAME_ARUN\")=" << AFLOWRC_DEFAULT_AGL_DIRNAME_ARUN << endl;
2790 }
2791 if (LDEBUG) {
2792 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_WRITE_GIBBS_INPUT\")=" << AFLOWRC_DEFAULT_AGL_WRITE_GIBBS_INPUT << endl;
2793 }
2794 if (LDEBUG) {
2795 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_AGL_PLOT_RESULTS\")=" << AFLOWRC_DEFAULT_AGL_PLOT_RESULTS << endl;
2796 }
2797
2798 // SD20220323 - QCA START
2799 if (LDEBUG) {
2800 oss << "// DEFAULTS QCA " << endl;
2801 }
2802 if (LDEBUG) {
2803 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QCA_MIN_SLEEP_SECONDS\")=" << AFLOWRC_DEFAULT_QCA_MIN_SLEEP_SECONDS << endl;
2804 }
2805 if (LDEBUG) {
2806 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QCA_MAX_NUM_ATOMS\")=" << AFLOWRC_DEFAULT_QCA_MAX_NUM_ATOMS << endl;
2807 }
2808 if (LDEBUG) {
2809 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QCA_AFLOW_MAX_NUM_ATOMS\")=" << AFLOWRC_DEFAULT_QCA_AFLOW_MAX_NUM_ATOMS << endl;
2810 }
2811 if (LDEBUG) {
2812 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QCA_CV_CUTOFF\")=" << AFLOWRC_DEFAULT_QCA_CV_CUTOFF << endl;
2813 }
2814 if (LDEBUG) {
2815 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QCA_CONC_NPTS\")=" << AFLOWRC_DEFAULT_QCA_CONC_NPTS << endl;
2816 }
2817 if (LDEBUG) {
2818 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QCA_TEMP_NPTS\")=" << AFLOWRC_DEFAULT_QCA_TEMP_NPTS << endl;
2819 }
2820 if (LDEBUG) {
2821 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QCA_TEMP_MIN\")=" << AFLOWRC_DEFAULT_QCA_TEMP_MIN << endl;
2822 }
2823 if (LDEBUG) {
2824 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QCA_TEMP_MAX\")=" << AFLOWRC_DEFAULT_QCA_TEMP_MAX << endl;
2825 }
2826 if (LDEBUG) {
2827 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QCA_TEMP_MIN_LIMIT\")=" << AFLOWRC_DEFAULT_QCA_TEMP_MIN_LIMIT << endl;
2828 }
2829 if (LDEBUG) {
2830 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_QCA_PRINT\")=" << AFLOWRC_DEFAULT_QCA_PRINT << endl;
2831 }
2832 // SD20220323 - QCA END
2833
2834 // RF20200413 START
2835 if (LDEBUG) {
2836 oss << "// DEFAULTS CCE" << endl;
2837 }
2838 if (LDEBUG) {
2839 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_CCE_OX_METHOD")=")" << DEFAULT_CCE_OX_METHOD << "\"" << " // 1 - ELECTRONEGATIVITY_ALLEN, 2 - BADER" << endl;
2840 }
2841 if (LDEBUG) {
2842 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_CCE_NN_DIST_TOL_MULTI_ANION")=")" << DEFAULT_CCE_NN_DIST_TOL_MULTI_ANION << "\""
2843 << " // 0.4 Ang tolerance between shortest and longest bonds when testing for multi-anion compound" << endl;
2844 }
2845 if (LDEBUG) {
2846 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_CCE_OX_TOL")=")" << DEFAULT_CCE_OX_TOL << "\"" << " // sum of oxidation states might not be exactly zero due to numerics" << endl;
2847 }
2848 if (LDEBUG) {
2849 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_CCE_PEROX_CUTOFF")=")" << DEFAULT_CCE_PEROX_CUTOFF << "\""
2850 << " // O-O bonds in peroxides for the studied examples are all shorter than 1.6 Ang" << endl;
2851 }
2852 if (LDEBUG) {
2853 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_CCE_SUPEROX_CUTOFF")=")" << DEFAULT_CCE_SUPEROX_CUTOFF << "\""
2854 << " // O-O bonds in superoxides for the studied examples are all shorter than 1.4 Ang" << endl;
2855 }
2856 if (LDEBUG) {
2857 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_CCE_O2_MOLECULE_UPPER_CUTOFF")=")" << DEFAULT_CCE_O2_MOLECULE_UPPER_CUTOFF << "\"" << " // O-O bonds in the O2 molecule is about 1.21 Ang." << endl;
2858 }
2859 if (LDEBUG) {
2860 oss << R"(XHOST.adefault.getattachedscheme("DEFAULT_CCE_O2_MOLECULE_LOWER_CUTOFF")=")" << DEFAULT_CCE_O2_MOLECULE_LOWER_CUTOFF << "\"" << " // O-O bonds in the O2 molecule is about 1.21 Ang." << endl;
2861 }
2862 // RF20200413 END
2863
2864 // DX20200708 - START
2865 if (LDEBUG) {
2866 oss << "// DEFAULTS XTALFINDER" << endl;
2867 }
2868 if (LDEBUG) {
2869 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_XTALFINDER_MISFIT_MATCH\")=" << DEFAULT_XTALFINDER_MISFIT_MATCH << endl;
2870 }
2871 if (LDEBUG) {
2872 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_XTALFINDER_MISFIT_FAMILY\")=" << DEFAULT_XTALFINDER_MISFIT_FAMILY << endl; // DX20201118
2873 }
2874 if (LDEBUG) {
2875 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_XTALFINDER_SUPERCELL_METHOD\")=" << DEFAULT_XTALFINDER_SUPERCELL_METHOD << endl; // DX20201223
2876 }
2877 if (LDEBUG) {
2878 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_XTALFINDER_SAFE_ATOM_MATCH_SCALING\")=" << DEFAULT_XTALFINDER_SAFE_ATOM_MATCH_SCALING << endl; // DX20201118
2879 }
2880 if (LDEBUG) {
2881 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_XTALFINDER_FILE_MATERIAL\")=" << DEFAULT_XTALFINDER_FILE_MATERIAL << endl; // DX20201118
2882 }
2883 if (LDEBUG) {
2884 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_XTALFINDER_FILE_STRUCTURE\"=" << DEFAULT_XTALFINDER_FILE_STRUCTURE << endl; // DX20201118
2885 }
2886 if (LDEBUG) {
2887 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_XTALFINDER_FILE_DUPLICATE\")=" << DEFAULT_XTALFINDER_FILE_DUPLICATE << endl; // DX20201118
2888 }
2889 if (LDEBUG) {
2890 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_XTALFINDER_FILE_MATERIAL_COMPARE2DATABASE\")=" << DEFAULT_XTALFINDER_FILE_MATERIAL_COMPARE2DATABASE << endl; // DX20201118
2891 }
2892 if (LDEBUG) {
2893 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_XTALFINDER_FILE_STRUCTURE_COMPARE2DATABASE\")=" << DEFAULT_XTALFINDER_FILE_STRUCTURE_COMPARE2DATABASE << endl; // DX20201118
2894 }
2895 if (LDEBUG) {
2896 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_XTALFINDER_FILE_MATERIAL_DATABASE\")=" << DEFAULT_XTALFINDER_FILE_MATERIAL_DATABASE << endl; // DX20201118
2897 }
2898 if (LDEBUG) {
2899 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_XTALFINDER_FILE_STRUCTURE_DATABASE\")=" << DEFAULT_XTALFINDER_FILE_STRUCTURE_DATABASE << endl; // DX20201118
2900 }
2901 // DX20200708 - END
2902
2903 // DX20200720 - START
2904 if (LDEBUG) {
2905 oss << "// DEFAULTS ANRL" << endl;
2906 }
2907 if (LDEBUG) {
2908 oss << "XHOST.adefault.getattachedscheme(\"DEFAULT_ANRL_WYCKOFF_FRACTIONAL_TOL\")=" << DEFAULT_ANRL_WYCKOFF_FRACTIONAL_TOL << endl;
2909 }
2910 // DX20200708 - END
2911
2912 if (LDEBUG) {
2913 oss << "// DEFAULT CORE" << endl;
2914 }
2915 if (LDEBUG) {
2916 oss << "XHOST.adefault.getattachedutype<double>(\"AFLOW_CORE_TEMPERATURE_BEEP\")=" << AFLOW_CORE_TEMPERATURE_BEEP << endl;
2917 }
2918 if (LDEBUG) {
2919 oss << "XHOST.adefault.getattachedutype<double>(\"AFLOW_CORE_TEMPERATURE_HALT\")=" << AFLOW_CORE_TEMPERATURE_HALT << endl;
2920 }
2921 if (LDEBUG) {
2922 oss << "XHOST.adefault.getattachedutype<double>(\"AFLOW_CORE_TEMPERATURE_REFRESH\")=" << AFLOW_CORE_TEMPERATURE_REFRESH << endl;
2923 }
2924
2925 if (LDEBUG) {
2926 oss << "XHOST.adefault.getattachedutype<double>(\"SECONDS_SLEEP_VASP_COMPLETION\")=" << SECONDS_SLEEP_VASP_COMPLETION << endl; // CO20201111
2927 }
2928 if (LDEBUG) {
2929 oss << "XHOST.adefault.getattachedutype<double>(\"SECONDS_SLEEP_VASP_MONITOR\")=" << SECONDS_SLEEP_VASP_MONITOR << endl; // CO20201111
2930 }
2931 if (LDEBUG) {
2932 oss << "XHOST.adefault.getattachedutype<double>(\"SECONDS_STALE_OUTCAR\")=" << SECONDS_STALE_OUTCAR << endl; // CO20201111
2933 }
2934 if (LDEBUG) {
2935 oss << "XHOST.adefault.getattachedutype<unsigned long long int>(\"BYTES_MAX_VASP_OUT\")=" << BYTES_MAX_VASP_OUT << endl; // CO20201111
2936 }
2937 if (LDEBUG) {
2938 oss << "XHOST.adefault.getattachedutype<double>(\"MEMORY_MAX_USAGE_RAM\")=" << MEMORY_MAX_USAGE_RAM << endl; // CO20201111
2939 }
2940 if (LDEBUG) {
2941 oss << "XHOST.adefault.getattachedutype<double>(\"MEMORY_MAX_USAGE_SWAP\")=" << MEMORY_MAX_USAGE_SWAP << endl; // CO20201111
2942 }
2943 if (LDEBUG) {
2944 oss << "XHOST.adefault.getattachedscheme(\"FILE_VASP_MONITOR\")=" << FILE_VASP_MONITOR << endl; // CO20201111
2945 }
2946 if (LDEBUG) {
2947 oss << "XHOST.adefault.getattachedscheme(\"INTEL_COMPILER_PATHS\")=" << INTEL_COMPILER_PATHS << endl; // CO20201111
2948 }
2949
2950 if (LDEBUG) {
2951 oss << "// DEFAULT MACHINE DEPENDENT MPI" << endl;
2952 }
2953 if (LDEBUG) {
2954 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_DUKE_BETA_MPICH")=")" << MPI_OPTIONS_DUKE_BETA_MPICH << "\"" << endl;
2955 }
2956 if (LDEBUG) {
2957 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_DUKE_BETA_MPICH")=")" << MPI_COMMAND_DUKE_BETA_MPICH << "\"" << endl;
2958 }
2959 if (LDEBUG) {
2960 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_DUKE_BETA_MPICH")=")" << MPI_BINARY_DIR_DUKE_BETA_MPICH << "\"" << endl;
2961 }
2962
2963 if (LDEBUG) {
2964 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_DUKE_BETA_OPENMPI")=")" << MPI_OPTIONS_DUKE_BETA_OPENMPI << "\"" << endl;
2965 }
2966 if (LDEBUG) {
2967 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_DUKE_BETA_OPENMPI")=")" << MPI_COMMAND_DUKE_BETA_OPENMPI << "\"" << endl;
2968 }
2969 if (LDEBUG) {
2970 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_DUKE_BETA_OPENMPI")=")" << MPI_BINARY_DIR_DUKE_BETA_OPENMPI << "\"" << endl;
2971 }
2972
2973 if (LDEBUG) {
2974 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_DUKE_MATERIALS")=")" << MPI_OPTIONS_DUKE_MATERIALS << "\"" << endl;
2975 }
2976 if (LDEBUG) {
2977 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_DUKE_MATERIALS")=")" << MPI_COMMAND_DUKE_MATERIALS << "\"" << endl;
2978 }
2979 if (LDEBUG) {
2980 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_DUKE_MATERIALS")=")" << MPI_BINARY_DIR_DUKE_MATERIALS << "\"" << endl;
2981 }
2982
2983 if (LDEBUG) {
2984 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_DUKE_AFLOWLIB")=")" << MPI_OPTIONS_DUKE_AFLOWLIB << "\"" << endl;
2985 }
2986 if (LDEBUG) {
2987 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_DUKE_AFLOWLIB")=")" << MPI_COMMAND_DUKE_AFLOWLIB << "\"" << endl;
2988 }
2989 if (LDEBUG) {
2990 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_DUKE_AFLOWLIB")=")" << MPI_BINARY_DIR_DUKE_AFLOWLIB << "\"" << endl;
2991 }
2992
2993 if (LDEBUG) {
2994 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_DUKE_HABANA")=")" << MPI_OPTIONS_DUKE_HABANA << "\"" << endl;
2995 }
2996 if (LDEBUG) {
2997 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_DUKE_HABANA")=")" << MPI_COMMAND_DUKE_HABANA << "\"" << endl;
2998 }
2999 if (LDEBUG) {
3000 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_DUKE_HABANA")=")" << MPI_BINARY_DIR_DUKE_HABANA << "\"" << endl;
3001 }
3002
3003 if (LDEBUG) {
3004 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_DUKE_QRATS_MPICH")=")" << MPI_OPTIONS_DUKE_QRATS_MPICH << "\"" << endl;
3005 }
3006 if (LDEBUG) {
3007 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_DUKE_QRATS_MPICH")=")" << MPI_COMMAND_DUKE_QRATS_MPICH << "\"" << endl;
3008 }
3009 if (LDEBUG) {
3010 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_DUKE_QRATS_MPICH")=")" << MPI_BINARY_DIR_DUKE_QRATS_MPICH << "\"" << endl;
3011 }
3012
3013 if (LDEBUG) {
3014 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_DUKE_QFLOW_OPENMPI")=")" << MPI_OPTIONS_DUKE_QFLOW_OPENMPI << "\"" << endl;
3015 }
3016 if (LDEBUG) {
3017 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_DUKE_QFLOW_OPENMPI")=")" << MPI_COMMAND_DUKE_QFLOW_OPENMPI << "\"" << endl;
3018 }
3019 if (LDEBUG) {
3020 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_DUKE_QFLOW_OPENMPI")=")" << MPI_BINARY_DIR_DUKE_QFLOW_OPENMPI << "\"" << endl;
3021 }
3022
3023 // CO20201220 X START
3024 if (LDEBUG) {
3025 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_DUKE_X_X")=")" << MPI_OPTIONS_DUKE_X_X << "\"" << endl;
3026 }
3027 if (LDEBUG) {
3028 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_DUKE_X_X")=")" << MPI_COMMAND_DUKE_X_X << "\"" << endl;
3029 }
3030 if (LDEBUG) {
3031 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_DUKE_X_X")=")" << MPI_BINARY_DIR_DUKE_X_X << "\"" << endl;
3032 }
3033 if (LDEBUG) {
3034 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_DUKE_X_CRAY")=")" << MPI_OPTIONS_DUKE_X_CRAY << "\"" << endl;
3035 }
3036 if (LDEBUG) {
3037 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_DUKE_X_CRAY")=")" << MPI_COMMAND_DUKE_X_CRAY << "\"" << endl;
3038 }
3039 if (LDEBUG) {
3040 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_DUKE_X_CRAY")=")" << MPI_BINARY_DIR_DUKE_X_CRAY << "\"" << endl;
3041 }
3042 if (LDEBUG) {
3043 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_DUKE_X_OLDCRAY")=")" << MPI_OPTIONS_DUKE_X_OLDCRAY << "\"" << endl;
3044 }
3045 if (LDEBUG) {
3046 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_DUKE_X_OLDCRAY")=")" << MPI_COMMAND_DUKE_X_OLDCRAY << "\"" << endl;
3047 }
3048 if (LDEBUG) {
3049 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_DUKE_X_OLDCRAY")=")" << MPI_BINARY_DIR_DUKE_X_OLDCRAY << "\"" << endl;
3050 }
3051 if (LDEBUG) {
3052 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_DUKE_X_SMB")=")" << MPI_OPTIONS_DUKE_X_SMB << "\"" << endl;
3053 }
3054 if (LDEBUG) {
3055 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_DUKE_X_SMB")=")" << MPI_COMMAND_DUKE_X_SMB << "\"" << endl;
3056 }
3057 if (LDEBUG) {
3058 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_DUKE_X_SMB")=")" << MPI_BINARY_DIR_DUKE_X_SMB << "\"" << endl;
3059 }
3060 // CO20201220 X STOP
3061
3062 // CO20220818 JHU_ROCKFISH START
3063 if (LDEBUG) {
3064 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_JHU_ROCKFISH")=")" << MPI_OPTIONS_JHU_ROCKFISH << "\"" << endl;
3065 }
3066 if (LDEBUG) {
3067 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_JHU_ROCKFISH")=")" << MPI_COMMAND_JHU_ROCKFISH << "\"" << endl;
3068 }
3069 if (LDEBUG) {
3070 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_JHU_ROCKFISH")=")" << MPI_BINARY_DIR_JHU_ROCKFISH << "\"" << endl;
3071 }
3072 // CO20220818 JHU_ROCKFISH STOP
3073
3074 // DX20190509 - MACHINE001 - START
3075 if (LDEBUG) {
3076 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_MACHINE001")=")" << MPI_OPTIONS_MACHINE001 << "\"" << endl;
3077 }
3078 if (LDEBUG) {
3079 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_MACHINE001")=")" << MPI_COMMAND_MACHINE001 << "\"" << endl;
3080 }
3081 if (LDEBUG) {
3082 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_MACHINE001")=")" << MPI_BINARY_DIR_MACHINE001 << "\"" << endl;
3083 }
3084 // DX20190509 - MACHINE001 - END
3085
3086 // DX20190509 - MACHINE002 - START
3087 if (LDEBUG) {
3088 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_MACHINE002")=")" << MPI_OPTIONS_MACHINE002 << "\"" << endl;
3089 }
3090 if (LDEBUG) {
3091 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_MACHINE002")=")" << MPI_COMMAND_MACHINE002 << "\"" << endl;
3092 }
3093 if (LDEBUG) {
3094 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_MACHINE002")=")" << MPI_BINARY_DIR_MACHINE002 << "\"" << endl;
3095 }
3096 // DX20190509 - MACHINE002 - END
3097
3098 // DX20201005 - MACHINE003 - START
3099 if (LDEBUG) {
3100 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_MACHINE003")=")" << MPI_OPTIONS_MACHINE003 << "\"" << endl;
3101 }
3102 if (LDEBUG) {
3103 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_MACHINE003")=")" << MPI_COMMAND_MACHINE003 << "\"" << endl;
3104 }
3105 if (LDEBUG) {
3106 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_MACHINE003")=")" << MPI_BINARY_DIR_MACHINE003 << "\"" << endl;
3107 }
3108 // DX20201005 - MACHINE003 - END
3109
3110 // DX20211011 - MACHINE004 - START
3111 if (LDEBUG) {
3112 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_MACHINE004")=")" << MPI_OPTIONS_MACHINE004 << "\"" << endl;
3113 }
3114 if (LDEBUG) {
3115 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_MACHINE004")=")" << MPI_COMMAND_MACHINE004 << "\"" << endl;
3116 }
3117 if (LDEBUG) {
3118 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_MACHINE004")=")" << MPI_BINARY_DIR_MACHINE004 << "\"" << endl;
3119 }
3120 // DX2021101 - MACHINE004 - END
3121
3122 // DX20190107 - CMU EULER - START
3123 if (LDEBUG) {
3124 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_CMU_EULER")=")" << MPI_OPTIONS_CMU_EULER << "\"" << endl;
3125 }
3126 if (LDEBUG) {
3127 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_CMU_EULER")=")" << MPI_COMMAND_CMU_EULER << "\"" << endl;
3128 }
3129 if (LDEBUG) {
3130 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_CMU_EULER")=")" << MPI_BINARY_DIR_CMU_EULER << "\"" << endl;
3131 }
3132 // DX20190107 - CMU EULER - END
3133
3134 if (LDEBUG) {
3135 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_MPCDF_EOS")=")" << MPI_OPTIONS_MPCDF_EOS << "\"" << endl;
3136 }
3137 if (LDEBUG) {
3138 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_MPCDF_EOS")=")" << MPI_COMMAND_MPCDF_EOS << "\"" << endl;
3139 }
3140 if (LDEBUG) {
3141 oss << R"(XHOST.adefault.getattachedutype<int>("MPI_NCPUS_MPCDF_EOS")=")" << MPI_NCPUS_MPCDF_EOS << "\"" << endl;
3142 }
3143 if (LDEBUG) {
3144 oss << R"(XHOST.adefault.getattachedutype("MPI_HYPERTHREADING_MPCDF_EOS")=")" << MPI_HYPERTHREADING_MPCDF_EOS << "\"" << " // false/OFF, IGNORE/NEGLECT, true/ON " << endl;
3145 }
3146 if (LDEBUG) {
3147 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_MPCDF_EOS")=")" << MPI_BINARY_DIR_MPCDF_EOS << "\"" << endl;
3148 }
3149
3150 if (LDEBUG) {
3151 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_MPCDF_DRACO")=")" << MPI_OPTIONS_MPCDF_DRACO << "\"" << endl;
3152 }
3153 if (LDEBUG) {
3154 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_MPCDF_DRACO")=")" << MPI_COMMAND_MPCDF_DRACO << "\"" << endl;
3155 }
3156 if (LDEBUG) {
3157 oss << R"(XHOST.adefault.getattachedutype<int>("MPI_NCPUS_MPCDF_DRACO")=")" << MPI_NCPUS_MPCDF_DRACO << "\"" << endl;
3158 }
3159 if (LDEBUG) {
3160 oss << R"(XHOST.adefault.getattachedutype("MPI_HYPERTHREADING_MPCDF_DRACO")=")" << MPI_HYPERTHREADING_MPCDF_DRACO << "\"" << " // false/OFF, IGNORE/NEGLECT, true/ON " << endl;
3161 }
3162 if (LDEBUG) {
3163 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_MPCDF_DRACO")=")" << MPI_BINARY_DIR_MPCDF_DRACO << "\"" << endl;
3164 }
3165
3166 if (LDEBUG) {
3167 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_MPCDF_COBRA")=")" << MPI_OPTIONS_MPCDF_COBRA << "\"" << endl;
3168 }
3169 if (LDEBUG) {
3170 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_MPCDF_COBRA")=")" << MPI_COMMAND_MPCDF_COBRA << "\"" << endl;
3171 }
3172 if (LDEBUG) {
3173 oss << R"(XHOST.adefault.getattachedutype<int>("MPI_NCPUS_MPCDF_COBRA")=")" << MPI_NCPUS_MPCDF_COBRA << "\"" << endl;
3174 }
3175 if (LDEBUG) {
3176 oss << R"(XHOST.adefault.getattachedutype("MPI_HYPERTHREADING_MPCDF_COBRA")=")" << MPI_HYPERTHREADING_MPCDF_COBRA << "\"" << " // false/OFF, IGNORE/NEGLECT, true/ON " << endl;
3177 }
3178 if (LDEBUG) {
3179 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_MPCDF_COBRA")=")" << MPI_BINARY_DIR_MPCDF_COBRA << "\"" << endl;
3180 }
3181
3182 if (LDEBUG) {
3183 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_MPCDF_HYDRA")=")" << MPI_OPTIONS_MPCDF_HYDRA << "\"" << endl;
3184 }
3185 if (LDEBUG) {
3186 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_MPCDF_HYDRA")=")" << MPI_COMMAND_MPCDF_HYDRA << "\"" << endl;
3187 }
3188 if (LDEBUG) {
3189 oss << R"(XHOST.adefault.getattachedutype<int>("MPI_NCPUS_MPCDF_HYDRA")=")" << MPI_NCPUS_MPCDF_HYDRA << "\"" << endl;
3190 }
3191 if (LDEBUG) {
3192 oss << R"(XHOST.adefault.getattachedutype("MPI_HYPERTHREADING_MPCDF_HYDRA")=")" << MPI_HYPERTHREADING_MPCDF_HYDRA << "\"" << " // false/OFF, IGNORE/NEGLECT, true/ON " << endl;
3193 }
3194 if (LDEBUG) {
3195 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_MPCDF_HYDRA")=")" << MPI_BINARY_DIR_MPCDF_HYDRA << "\"" << endl;
3196 }
3197
3198 if (LDEBUG) {
3199 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_FULTON_MARYLOU")=")" << MPI_OPTIONS_FULTON_MARYLOU << "\"" << endl;
3200 }
3201 if (LDEBUG) {
3202 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_FULTON_MARYLOU")=")" << MPI_COMMAND_FULTON_MARYLOU << "\"" << endl;
3203 }
3204 if (LDEBUG) {
3205 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_FULTON_MARYLOU")=")" << MPI_BINARY_DIR_FULTON_MARYLOU << "\"" << endl;
3206 }
3207
3208 if (LDEBUG) {
3209 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_MACHINE1")=")" << MPI_OPTIONS_MACHINE1 << "\"" << endl;
3210 }
3211 if (LDEBUG) {
3212 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_MACHINE1")=")" << MPI_COMMAND_MACHINE1 << "\"" << endl;
3213 }
3214 if (LDEBUG) {
3215 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_MACHINE1")=")" << MPI_BINARY_DIR_MACHINE1 << "\"" << endl;
3216 }
3217
3218 if (LDEBUG) {
3219 oss << R"(XHOST.adefault.getattachedscheme("MPI_OPTIONS_MACHINE2")=")" << MPI_OPTIONS_MACHINE2 << "\"" << endl;
3220 }
3221 if (LDEBUG) {
3222 oss << R"(XHOST.adefault.getattachedscheme("MPI_COMMAND_MACHINE2")=")" << MPI_COMMAND_MACHINE2 << "\"" << endl;
3223 }
3224 if (LDEBUG) {
3225 oss << R"(XHOST.adefault.getattachedscheme("MPI_BINARY_DIR_MACHINE2")=")" << MPI_BINARY_DIR_MACHINE2 << "\"" << endl;
3226 }
3227
3228 // if(LDEBUG) oss << "XHOST.adefault.content=" << XHOST.adefault.content_string << endl;
3229
3230 if (LDEBUG) {
3231 oss << "aflowrc::print_aflowrc: END" << endl;
3232 }
3233
3234 oss.flush();
3235 return false;
3236 }
3237} // namespace aflowrc
3238
3239// **************************************************************************
3240// **************************************************************************
3241// **************************************************************************
3242// * *
3243// * STEFANO CURTAROLO - Duke University 2003-2024 *
3244// * *
3245// **************************************************************************
aflow_aflowrc.h
DEFAULT_QHA_EOS_MODEL
#define DEFAULT_QHA_EOS_MODEL
Definition aflow_aflowrc.h:659
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SIGMA
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SIGMA
Definition aflow_aflowrc.h:327
AFLOWRC_DEFAULT_AGL_PLOT_RESULTS
#define AFLOWRC_DEFAULT_AGL_PLOT_RESULTS
Definition aflow_aflowrc.h:885
DEFAULT_CHULL_LATEX_REVERSE_AXIS
#define DEFAULT_CHULL_LATEX_REVERSE_AXIS
Definition aflow_aflowrc.h:456
AFLOWRC_DEFAULT_QCA_TEMP_NPTS
#define AFLOWRC_DEFAULT_QCA_TEMP_NPTS
Definition aflow_aflowrc.h:899
DEFAULT_APL_DSYMMETRIZE
#define DEFAULT_APL_DSYMMETRIZE
Definition aflow_aflowrc.h:553
DEFAULT_AAPL_NANO_SIZE
#define DEFAULT_AAPL_NANO_SIZE
Definition aflow_aflowrc.h:761
AFLOWRC_MPI_COMMAND_FULTON_MARYLOU
#define AFLOWRC_MPI_COMMAND_FULTON_MARYLOU
Definition aflow_aflowrc.h:1156
AFLOWRC_DEFAULT_APL_ADISP_SCENE_FORMAT
#define AFLOWRC_DEFAULT_APL_ADISP_SCENE_FORMAT
Definition aflow_aflowrc.h:639
DEFAULT_XTALFINDER_FILE_DUPLICATE
#define DEFAULT_XTALFINDER_FILE_DUPLICATE
Definition aflow_aflowrc.h:944
DEFAULT_APL_FREQFORMAT
#define DEFAULT_APL_FREQFORMAT
Definition aflow_aflowrc.h:571
DEFAULT_APL_PHPOSCAR_FILE
#define DEFAULT_APL_PHPOSCAR_FILE
Definition aflow_aflowrc.h:629
DEFAULT_AFLOW_PGROUP_XTAL_JSON
#define DEFAULT_AFLOW_PGROUP_XTAL_JSON
Definition aflow_aflowrc.h:121
AFLOWRC_DEFAULT_AFLOW_QMVASP_OUT
#define AFLOWRC_DEFAULT_AFLOW_QMVASP_OUT
Definition aflow_aflowrc.h:154
DEFAULT_AFLOW_PSEUDOPOTENTIAL_AUID_OUT
#define DEFAULT_AFLOW_PSEUDOPOTENTIAL_AUID_OUT
Definition aflow_aflowrc.h:105
DEFAULT_APL_HSKPTS_FILE
#define DEFAULT_APL_HSKPTS_FILE
Definition aflow_aflowrc.h:620
DEFAULT_VASP_FORCE_OPTION_BADER
#define DEFAULT_VASP_FORCE_OPTION_BADER
Definition aflow_aflowrc.h:350
AFLOWRC_DEFAULT_UNARY_KPPRA_STATIC
#define AFLOWRC_DEFAULT_UNARY_KPPRA_STATIC
Definition aflow_aflowrc.h:255
AFLOWRC_DEFAULT_QHA_FREQS_FILE
#define AFLOWRC_DEFAULT_QHA_FREQS_FILE
Definition aflow_aflowrc.h:704
AFLOWRC_DEFAULT_CHULL_OUTLIER_MULTIPLIER
#define AFLOWRC_DEFAULT_CHULL_OUTLIER_MULTIPLIER
Definition aflow_aflowrc.h:425
AFLOWRC_MPI_COMMAND_DUKE_X_OLDCRAY
#define AFLOWRC_MPI_COMMAND_DUKE_X_OLDCRAY
Definition aflow_aflowrc.h:1051
AFLOWRC_DEFAULT_AFLOW_PGROUP_XTAL_JSON
#define AFLOWRC_DEFAULT_AFLOW_PGROUP_XTAL_JSON
Definition aflow_aflowrc.h:120
AFLOWRC_DEFAULT_POCC_STRUCTURE_GENERATION_ALGO
#define AFLOWRC_DEFAULT_POCC_STRUCTURE_GENERATION_ALGO
Definition aflow_aflowrc.h:489
AFLOWRC_DEFAULT_FILE_VOLDISTEVOLUTION_OUT
#define AFLOWRC_DEFAULT_FILE_VOLDISTEVOLUTION_OUT
Definition aflow_aflowrc.h:100
DEFAULT_AAPL_MIXING_COEFFICIENT
#define DEFAULT_AAPL_MIXING_COEFFICIENT
Definition aflow_aflowrc.h:753
AFLOWRC_DEFAULT_CHULL_LATEX_BANNER
#define AFLOWRC_DEFAULT_CHULL_LATEX_BANNER
Definition aflow_aflowrc.h:429
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_METAGGA_SCHEME
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_METAGGA_SCHEME
Definition aflow_aflowrc.h:315
AFLOWRC_DEFAULT_VASP_PREC_ENMAX_HIGH
#define AFLOWRC_DEFAULT_VASP_PREC_ENMAX_HIGH
Definition aflow_aflowrc.h:277
AFLOWRC_DEFAULT_APL_TPT
#define AFLOWRC_DEFAULT_APL_TPT
Definition aflow_aflowrc.h:594
AFLOWRC_DEFAULT_CHULL_LATEX_HEAT_MAP
#define AFLOWRC_DEFAULT_CHULL_LATEX_HEAT_MAP
Definition aflow_aflowrc.h:447
AFLOWRC_DEFAULT_AFLOW_SGROUP_OUT
#define AFLOWRC_DEFAULT_AFLOW_SGROUP_OUT
Definition aflow_aflowrc.h:138
DEFAULT_KPPRA_ICSD
#define DEFAULT_KPPRA_ICSD
Definition aflow_aflowrc.h:250
AFLOWRC_DEFAULT_AGL_RUN_ALL_PRESSURE_TEMPERATURE
#define AFLOWRC_DEFAULT_AGL_RUN_ALL_PRESSURE_TEMPERATURE
Definition aflow_aflowrc.h:873
AFLOWRC_DEFAULT_POCC_TEMPERATURE_STRING
#define AFLOWRC_DEFAULT_POCC_TEMPERATURE_STRING
Definition aflow_aflowrc.h:491
DEFAULT_UNARY_KPPRA_STATIC
#define DEFAULT_UNARY_KPPRA_STATIC
Definition aflow_aflowrc.h:256
MPI_COMMAND_FULTON_MARYLOU
#define MPI_COMMAND_FULTON_MARYLOU
Definition aflow_aflowrc.h:1159
DEFAULT_APL_THERMO_JSON
#define DEFAULT_APL_THERMO_JSON
Definition aflow_aflowrc.h:611
AFLOW_CORE_TEMPERATURE_REFRESH
#define AFLOW_CORE_TEMPERATURE_REFRESH
Definition aflow_aflowrc.h:966
AFLOWRC_DEFAULT_VASP_OUT
#define AFLOWRC_DEFAULT_VASP_OUT
Definition aflow_aflowrc.h:291
AFLOWRC_DEFAULT_AFLOW_ERVASP_OUT
#define AFLOWRC_DEFAULT_AFLOW_ERVASP_OUT
Definition aflow_aflowrc.h:156
AFLOWRC_DEFAULT_AAPL_NANO_SIZE
#define AFLOWRC_DEFAULT_AAPL_NANO_SIZE
Definition aflow_aflowrc.h:760
AFLOWRC_DEFAULT_VASP_POTCAR_DATE_POT_GGA
#define AFLOWRC_DEFAULT_VASP_POTCAR_DATE_POT_GGA
Definition aflow_aflowrc.h:213
AFLOWRC_DEFAULT_QCA_PRINT
#define AFLOWRC_DEFAULT_QCA_PRINT
Definition aflow_aflowrc.h:907
DEFAULT_APL_DMAG
#define DEFAULT_APL_DMAG
Definition aflow_aflowrc.h:549
AFLOWRC_DEFAULT_AFLOW_PGROUPK_JSON
#define AFLOWRC_DEFAULT_AFLOW_PGROUPK_JSON
Definition aflow_aflowrc.h:128
AFLOWRC_DEFAULT_APL_DCPATH
#define AFLOWRC_DEFAULT_APL_DCPATH
Definition aflow_aflowrc.h:574
AFLOWRC_DEFAULT_XTALFINDER_FILE_STRUCTURE_COMPARE2DATABASE
#define AFLOWRC_DEFAULT_XTALFINDER_FILE_STRUCTURE_COMPARE2DATABASE
Definition aflow_aflowrc.h:947
DEFAULT_XTALFINDER_MISFIT_FAMILY
#define DEFAULT_XTALFINDER_MISFIT_FAMILY
Definition aflow_aflowrc.h:932
AFLOWRC_MPI_NCPUS_MPCDF_HYDRA
#define AFLOWRC_MPI_NCPUS_MPCDF_HYDRA
Definition aflow_aflowrc.h:1145
DEFAULT_APL_PDIS_FILE
#define DEFAULT_APL_PDIS_FILE
Definition aflow_aflowrc.h:605
AFLOWRC_DEFAULT_AFLOW_PRESCRIPT_OUT
#define AFLOWRC_DEFAULT_AFLOW_PRESCRIPT_OUT
Definition aflow_aflowrc.h:106
AFLOWRC_MPI_OPTIONS_DUKE_X_X
#define AFLOWRC_MPI_OPTIONS_DUKE_X_X
Definition aflow_aflowrc.h:1037
DEFAULT_APL_PHDOSCAR_FILE
#define DEFAULT_APL_PHDOSCAR_FILE
Definition aflow_aflowrc.h:627
DEFAULT_PHONONS_KPPRA
#define DEFAULT_PHONONS_KPPRA
Definition aflow_aflowrc.h:262
MPI_OPTIONS_DUKE_X_SMB
#define MPI_OPTIONS_DUKE_X_SMB
Definition aflow_aflowrc.h:1056
DEFAULT_VASP_EXTERNAL_POTCAR
#define DEFAULT_VASP_EXTERNAL_POTCAR
Definition aflow_aflowrc.h:298
AFLOWRC_DEFAULT_AGL_AUTOSKIP_FAILED_ARUNS
#define AFLOWRC_DEFAULT_AGL_AUTOSKIP_FAILED_ARUNS
Definition aflow_aflowrc.h:843
AFLOWRC_DEFAULT_FILE_DATA_BANDS_OUT
#define AFLOWRC_DEFAULT_FILE_DATA_BANDS_OUT
Definition aflow_aflowrc.h:78
MPI_COMMAND_MPCDF_EOS
#define MPI_COMMAND_MPCDF_EOS
Definition aflow_aflowrc.h:1111
MPI_OPTIONS_DUKE_MATERIALS
#define MPI_OPTIONS_DUKE_MATERIALS
Definition aflow_aflowrc.h:1002
AFLOWRC_MPI_COMMAND_CMU_EULER
#define AFLOWRC_MPI_COMMAND_CMU_EULER
Definition aflow_aflowrc.h:1166
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ISMEAR_SCHEME
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ISMEAR_SCHEME
Definition aflow_aflowrc.h:321
DEFAULT_AFLOW_PGROUPK_PATTERSON_JSON
#define DEFAULT_AFLOW_PGROUPK_PATTERSON_JSON
Definition aflow_aflowrc.h:125
DEFAULT_UFF_CLUSTER_RADIUS
#define DEFAULT_UFF_CLUSTER_RADIUS
Definition aflow_aflowrc.h:504
DEFAULT_CHULL_IGNORE_KNOWN_ILL_CONVERGED
#define DEFAULT_CHULL_IGNORE_KNOWN_ILL_CONVERGED
Definition aflow_aflowrc.h:428
DEFAULT_APL_FILE_PREFIX
#define DEFAULT_APL_FILE_PREFIX
Definition aflow_aflowrc.h:601
AFLOWRC_DEFAULT_AFLOW_END_OUT
#define AFLOWRC_DEFAULT_AFLOW_END_OUT
Definition aflow_aflowrc.h:170
DEFAULT_VASP_PSEUDOPOTENTIAL_TYPE
#define DEFAULT_VASP_PSEUDOPOTENTIAL_TYPE
Definition aflow_aflowrc.h:306
DEFAULT_PLATON_P_ANG
#define DEFAULT_PLATON_P_ANG
Definition aflow_aflowrc.h:378
AFLOWRC_DEFAULT_KZIP_EXT
#define AFLOWRC_DEFAULT_KZIP_EXT
Definition aflow_aflowrc.h:27
DEFAULT_VASP_FORCE_OPTION_ISMEAR_STATIC_SCHEME
#define DEFAULT_VASP_FORCE_OPTION_ISMEAR_STATIC_SCHEME
Definition aflow_aflowrc.h:324
MPI_BINARY_DIR_MACHINE2
#define MPI_BINARY_DIR_MACHINE2
Definition aflow_aflowrc.h:1184
DEFAULT_APL_GVEL_FILE
#define DEFAULT_APL_GVEL_FILE
Definition aflow_aflowrc.h:624
MPI_OPTIONS_DUKE_BETA_OPENMPI
#define MPI_OPTIONS_DUKE_BETA_OPENMPI
Definition aflow_aflowrc.h:995
AFLOWRC_DEFAULT_VASP_PREC_ENMAX_NORMAL
#define AFLOWRC_DEFAULT_VASP_PREC_ENMAX_NORMAL
Definition aflow_aflowrc.h:275
MPI_COMMAND_MPCDF_HYDRA
#define MPI_COMMAND_MPCDF_HYDRA
Definition aflow_aflowrc.h:1144
AFLOWRC_DEFAULT_CCE_SUPEROX_CUTOFF
#define AFLOWRC_DEFAULT_CCE_SUPEROX_CUTOFF
Definition aflow_aflowrc.h:920
AFLOWRC_DEFAULT_QHA_GP_PATH_FILE
#define AFLOWRC_DEFAULT_QHA_GP_PATH_FILE
Definition aflow_aflowrc.h:696
MPI_BINARY_DIR_MPCDF_EOS
#define MPI_BINARY_DIR_MPCDF_EOS
Definition aflow_aflowrc.h:1117
AFLOWRC_DEFAULT_AEL_NEG_STRAINS
#define AFLOWRC_DEFAULT_AEL_NEG_STRAINS
Definition aflow_aflowrc.h:806
AFLOWRC_MPI_BINARY_DIR_MACHINE002
#define AFLOWRC_MPI_BINARY_DIR_MACHINE002
Definition aflow_aflowrc.h:1086
DEFAULT_DIELECTRIC_KSCHEME
#define DEFAULT_DIELECTRIC_KSCHEME
Definition aflow_aflowrc.h:248
DEFAULT_QHA_FREQS_FILE
#define DEFAULT_QHA_FREQS_FILE
Definition aflow_aflowrc.h:705
AFLOWRC_MPI_OPTIONS_DUKE_X_OLDCRAY
#define AFLOWRC_MPI_OPTIONS_DUKE_X_OLDCRAY
Definition aflow_aflowrc.h:1049
AFLOWRC_DEFAULT_CHULL_LATEX_BOLD_LABELS
#define AFLOWRC_DEFAULT_CHULL_LATEX_BOLD_LABELS
Definition aflow_aflowrc.h:475
DEFAULT_AFLOW_FROZSL_POSCAR_OUT
#define DEFAULT_AFLOW_FROZSL_POSCAR_OUT
Definition aflow_aflowrc.h:165
AFLOWRC_DEFAULT_AFLOW_PLASMONICS_FILE
#define AFLOWRC_DEFAULT_AFLOW_PLASMONICS_FILE
Definition aflow_aflowrc.h:172
AFLOWRC_DEFAULT_APL_HARMIFC_FILE
#define AFLOWRC_DEFAULT_APL_HARMIFC_FILE
Definition aflow_aflowrc.h:614
AFLOWRC_DEFAULT_QHA_GP_MESH_FILE
#define AFLOWRC_DEFAULT_QHA_GP_MESH_FILE
Definition aflow_aflowrc.h:698
AFLOWRC_DEFAULT_XTALFINDER_FILE_STRUCTURE_DATABASE
#define AFLOWRC_DEFAULT_XTALFINDER_FILE_STRUCTURE_DATABASE
Definition aflow_aflowrc.h:951
AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA
#define AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA
Definition aflow_aflowrc.h:221
DEFAULT_AFLOW_PGROUPK_XTAL_JSON
#define DEFAULT_AFLOW_PGROUPK_XTAL_JSON
Definition aflow_aflowrc.h:133
AFLOWRC_MPI_COMMAND_MACHINE002
#define AFLOWRC_MPI_COMMAND_MACHINE002
Definition aflow_aflowrc.h:1084
AFLOWRC_MPI_BINARY_DIR_MPCDF_COBRA
#define AFLOWRC_MPI_BINARY_DIR_MPCDF_COBRA
Definition aflow_aflowrc.h:1138
DEFAULT_XTALFINDER_FILE_STRUCTURE_COMPARE2DATABASE
#define DEFAULT_XTALFINDER_FILE_STRUCTURE_COMPARE2DATABASE
Definition aflow_aflowrc.h:948
AFLOWRC_MPI_OPTIONS_MPCDF_HYDRA
#define AFLOWRC_MPI_OPTIONS_MPCDF_HYDRA
Definition aflow_aflowrc.h:1141
MPI_BINARY_DIR_DUKE_X_SMB
#define MPI_BINARY_DIR_DUKE_X_SMB
Definition aflow_aflowrc.h:1060
DEFAULT_XTALFINDER_FILE_STRUCTURE
#define DEFAULT_XTALFINDER_FILE_STRUCTURE
Definition aflow_aflowrc.h:942
DEFAULT_AFLOW_MEMORY_OUT
#define DEFAULT_AFLOW_MEMORY_OUT
Definition aflow_aflowrc.h:161
MPI_COMMAND_DUKE_X_OLDCRAY
#define MPI_COMMAND_DUKE_X_OLDCRAY
Definition aflow_aflowrc.h:1052
DEFAULT_APL_DOSMESH
#define DEFAULT_APL_DOSMESH
Definition aflow_aflowrc.h:583
AFLOWRC_DEFAULT_APL_DOSSMEAR
#define AFLOWRC_DEFAULT_APL_DOSSMEAR
Definition aflow_aflowrc.h:586
DEFAULT_FILE_SPACEGROUP1_OUT
#define DEFAULT_FILE_SPACEGROUP1_OUT
Definition aflow_aflowrc.h:95
AFLOWRC_SECONDS_STALE_OUTCAR
#define AFLOWRC_SECONDS_STALE_OUTCAR
Definition aflow_aflowrc.h:973
DEFAULT_AFLOW_SURFACE_OUT
#define DEFAULT_AFLOW_SURFACE_OUT
Definition aflow_aflowrc.h:153
AFLOWRC_MPI_COMMAND_MACHINE003
#define AFLOWRC_MPI_COMMAND_MACHINE003
Definition aflow_aflowrc.h:1093
DEFAULT_GNUPLOT_GREEK_FONT_BOLD
#define DEFAULT_GNUPLOT_GREEK_FONT_BOLD
Definition aflow_aflowrc.h:408
AFLOWRC_MPI_BINARY_DIR_MACHINE003
#define AFLOWRC_MPI_BINARY_DIR_MACHINE003
Definition aflow_aflowrc.h:1095
DEFAULT_APL_ZEROSTATE_CHGCAR
#define DEFAULT_APL_ZEROSTATE_CHGCAR
Definition aflow_aflowrc.h:565
AFLOWRC_MPI_BINARY_DIR_MACHINE2
#define AFLOWRC_MPI_BINARY_DIR_MACHINE2
Definition aflow_aflowrc.h:1183
MPI_BINARY_DIR_MACHINE001
#define MPI_BINARY_DIR_MACHINE001
Definition aflow_aflowrc.h:1078
AFLOWRC_MPI_OPTIONS_MACHINE1
#define AFLOWRC_MPI_OPTIONS_MACHINE1
Definition aflow_aflowrc.h:1172
AFLOWRC_DEFAULT_AEL_SYMMETRIZE
#define AFLOWRC_DEFAULT_AEL_SYMMETRIZE
Definition aflow_aflowrc.h:824
AFLOWRC_MPI_BINARY_DIR_DUKE_AFLOWLIB
#define AFLOWRC_MPI_BINARY_DIR_DUKE_AFLOWLIB
Definition aflow_aflowrc.h:1012
AFLOWRC_DEFAULT_QHA_TAYLOR_EXPANSION_ORDER
#define AFLOWRC_DEFAULT_QHA_TAYLOR_EXPANSION_ORDER
Definition aflow_aflowrc.h:664
DEFAULT_CCE_SUPEROX_CUTOFF
#define DEFAULT_CCE_SUPEROX_CUTOFF
Definition aflow_aflowrc.h:921
DEFAULT_CHULL_LATEX_PLOT_REDUCED_COMPOSITION
#define DEFAULT_CHULL_LATEX_PLOT_REDUCED_COMPOSITION
Definition aflow_aflowrc.h:468
DEFAULT_VASP_FORCE_OPTION_RELAX_MODE_SCHEME
#define DEFAULT_VASP_FORCE_OPTION_RELAX_MODE_SCHEME
Definition aflow_aflowrc.h:308
MPI_BINARY_DIR_MACHINE002
#define MPI_BINARY_DIR_MACHINE002
Definition aflow_aflowrc.h:1087
DEFAULT_CHULL_ALLOW_ALL_FORMATION_ENERGIES
#define DEFAULT_CHULL_ALLOW_ALL_FORMATION_ENERGIES
Definition aflow_aflowrc.h:418
AFLOWRC_DEFAULT_QHA_GP_AVG_FILE
#define AFLOWRC_DEFAULT_QHA_GP_AVG_FILE
Definition aflow_aflowrc.h:700
DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE_KIN
#define DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE_KIN
Definition aflow_aflowrc.h:230
MPI_COMMAND_MPCDF_COBRA
#define MPI_COMMAND_MPCDF_COBRA
Definition aflow_aflowrc.h:1133
AFLOWRC_DEFAULT_QCA_TEMP_MIN
#define AFLOWRC_DEFAULT_QCA_TEMP_MIN
Definition aflow_aflowrc.h:901
AFLOWRC_POCC_ALL_SITE_CONFIGURATIONS_FILE
#define AFLOWRC_POCC_ALL_SITE_CONFIGURATIONS_FILE
Definition aflow_aflowrc.h:525
POCC_DOSCAR_FILE
#define POCC_DOSCAR_FILE
Definition aflow_aflowrc.h:528
AFLOWRC_DEFAULT_APL_DSYMMETRIZE
#define AFLOWRC_DEFAULT_APL_DSYMMETRIZE
Definition aflow_aflowrc.h:552
AFLOWRC_DEFAULT_CHULL_IGNORE_KNOWN_ILL_CONVERGED
#define AFLOWRC_DEFAULT_CHULL_IGNORE_KNOWN_ILL_CONVERGED
Definition aflow_aflowrc.h:427
AFLOWRC_DEFAULT_POCC_PERFORM_ROBUST_STRUCTURE_COMPARISON
#define AFLOWRC_DEFAULT_POCC_PERFORM_ROBUST_STRUCTURE_COMPARISON
Definition aflow_aflowrc.h:509
DEFAULT_APL_TPT
#define DEFAULT_APL_TPT
Definition aflow_aflowrc.h:595
AFLOWRC_DEFAULT_QCA_CONC_NPTS
#define AFLOWRC_DEFAULT_QCA_CONC_NPTS
Definition aflow_aflowrc.h:897
AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POT_LDA
#define AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POT_LDA
Definition aflow_aflowrc.h:215
AFLOWRC_DEFAULT_VASP_POTCAR_DATE
#define AFLOWRC_DEFAULT_VASP_POTCAR_DATE
Definition aflow_aflowrc.h:207
DEFAULT_FILE_EDATA_BANDS_JSON
#define DEFAULT_FILE_EDATA_BANDS_JSON
Definition aflow_aflowrc.h:85
DEFAULT_CHULL_LATEX_ROTATE_LABELS
#define DEFAULT_CHULL_LATEX_ROTATE_LABELS
Definition aflow_aflowrc.h:474
AFLOWRC_MPI_BINARY_DIR_MPCDF_EOS
#define AFLOWRC_MPI_BINARY_DIR_MPCDF_EOS
Definition aflow_aflowrc.h:1116
AFLOWRC_DEFAULT_VASP_PSEUDOPOTENTIAL_TYPE
#define AFLOWRC_DEFAULT_VASP_PSEUDOPOTENTIAL_TYPE
Definition aflow_aflowrc.h:305
DEFAULT_QHA_MODE
#define DEFAULT_QHA_MODE
Definition aflow_aflowrc.h:652
DEFAULT_AFLOW_PLASMONICS_FILE
#define DEFAULT_AFLOW_PLASMONICS_FILE
Definition aflow_aflowrc.h:173
MPI_BINARY_DIR_CMU_EULER
#define MPI_BINARY_DIR_CMU_EULER
Definition aflow_aflowrc.h:1169
AFLOWRC_MPI_COMMAND_DUKE_MATERIALS
#define AFLOWRC_MPI_COMMAND_DUKE_MATERIALS
Definition aflow_aflowrc.h:1003
DEFAULT_AFLOW_ICAGES_OUT
#define DEFAULT_AFLOW_ICAGES_OUT
Definition aflow_aflowrc.h:151
DEFAULT_AFLOW_POSTSCRIPT_COMMAND
#define DEFAULT_AFLOW_POSTSCRIPT_COMMAND
Definition aflow_aflowrc.h:113
DEFAULT_AAPL_FILE_PREFIX
#define DEFAULT_AAPL_FILE_PREFIX
Definition aflow_aflowrc.h:765
DEFAULT_APL_PHKPOINTS_FILE
#define DEFAULT_APL_PHKPOINTS_FILE
Definition aflow_aflowrc.h:631
DEFAULT_AFLOW_IATOMS_OUT
#define DEFAULT_AFLOW_IATOMS_OUT
Definition aflow_aflowrc.h:147
AFLOWRC_DEFAULT_DOS_EMAX
#define AFLOWRC_DEFAULT_DOS_EMAX
Definition aflow_aflowrc.h:265
MPI_COMMAND_DUKE_X_CRAY
#define MPI_COMMAND_DUKE_X_CRAY
Definition aflow_aflowrc.h:1046
MPI_COMMAND_DUKE_X_X
#define MPI_COMMAND_DUKE_X_X
Definition aflow_aflowrc.h:1040
DEFAULT_CHULL_LATEX_BOLD_LABELS
#define DEFAULT_CHULL_LATEX_BOLD_LABELS
Definition aflow_aflowrc.h:476
AFLOWRC_DEFAULT_CHULL_LATEX_FONT_SIZE
#define AFLOWRC_DEFAULT_CHULL_LATEX_FONT_SIZE
Definition aflow_aflowrc.h:471
AFLOWRC_DEFAULT_FILE_EDATA_BANDS_OUT
#define AFLOWRC_DEFAULT_FILE_EDATA_BANDS_OUT
Definition aflow_aflowrc.h:72
DEFAULT_FILE_EDATA_RELAX_OUT
#define DEFAULT_FILE_EDATA_RELAX_OUT
Definition aflow_aflowrc.h:71
AFLOWRC_MPI_STOP_DEFAULT
#define AFLOWRC_MPI_STOP_DEFAULT
Definition aflow_aflowrc.h:178
AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT
#define AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT
Definition aflow_aflowrc.h:397
DEFAULT_GNUPLOT_EPS_FONT_BOLD
#define DEFAULT_GNUPLOT_EPS_FONT_BOLD
Definition aflow_aflowrc.h:392
DEFAULT_VASP_FORCE_OPTION_LSCOUPLING
#define DEFAULT_VASP_FORCE_OPTION_LSCOUPLING
Definition aflow_aflowrc.h:362
POCC_ALL_HNF_MATRICES_FILE
#define POCC_ALL_HNF_MATRICES_FILE
Definition aflow_aflowrc.h:524
AFLOWRC_DEFAULT_CHULL_LATEX_STOICH_HEADER
#define AFLOWRC_DEFAULT_CHULL_LATEX_STOICH_HEADER
Definition aflow_aflowrc.h:433
INTEL_COMPILER_PATHS
#define INTEL_COMPILER_PATHS
Definition aflow_aflowrc.h:984
DEFAULT_APL_TP
#define DEFAULT_APL_TP
Definition aflow_aflowrc.h:591
AFLOWRC_MPI_NCPUS_MPCDF_DRACO
#define AFLOWRC_MPI_NCPUS_MPCDF_DRACO
Definition aflow_aflowrc.h:1123
AFLOWRC_DEFAULT_CHULL_LATEX_FILTER_VALUE
#define AFLOWRC_DEFAULT_CHULL_LATEX_FILTER_VALUE
Definition aflow_aflowrc.h:443
DEFAULT_VASP_POTCAR_DIR_POT_PBE
#define DEFAULT_VASP_POTCAR_DIR_POT_PBE
Definition aflow_aflowrc.h:220
AFLOWRC_POCC_DOSCAR_FILE
#define AFLOWRC_POCC_DOSCAR_FILE
Definition aflow_aflowrc.h:527
AFLOWRC_DEFAULT_APL_HIBERNATE
#define AFLOWRC_DEFAULT_APL_HIBERNATE
Definition aflow_aflowrc.h:540
MPI_HYPERTHREADING_MPCDF_EOS
#define MPI_HYPERTHREADING_MPCDF_EOS
Definition aflow_aflowrc.h:1115
DEFAULT_POCC_EXCLUDE_UNSTABLE
#define DEFAULT_POCC_EXCLUDE_UNSTABLE
Definition aflow_aflowrc.h:494
AFLOWRC_DEFAULT_AFLOW_PGROUPK_OUT
#define AFLOWRC_DEFAULT_AFLOW_PGROUPK_OUT
Definition aflow_aflowrc.h:126
AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_UNARIES
#define AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_UNARIES
Definition aflow_aflowrc.h:435
DEFAULT_GNUPLOT_GREEK_FONT_BOLD_ITALICS
#define DEFAULT_GNUPLOT_GREEK_FONT_BOLD_ITALICS
Definition aflow_aflowrc.h:412
DEFAULT_AAPL_TCT
#define DEFAULT_AAPL_TCT
Definition aflow_aflowrc.h:747
DEFAULT_VASP_FORCE_OPTION_ISMEAR_SCHEME
#define DEFAULT_VASP_FORCE_OPTION_ISMEAR_SCHEME
Definition aflow_aflowrc.h:322
AFLOWRC_DEFAULT_AEL_FILE_PREFIX
#define AFLOWRC_DEFAULT_AEL_FILE_PREFIX
Definition aflow_aflowrc.h:828
AFLOWRC_AFLOW_CORE_TEMPERATURE_REFRESH
#define AFLOWRC_AFLOW_CORE_TEMPERATURE_REFRESH
Definition aflow_aflowrc.h:965
AFLOWRC_DEFAULT_AFLOW_MEMORY_OUT
#define AFLOWRC_DEFAULT_AFLOW_MEMORY_OUT
Definition aflow_aflowrc.h:160
AFLOWRC_DEFAULT_AEL_NORMAL_STRAIN_STEP
#define AFLOWRC_DEFAULT_AEL_NORMAL_STRAIN_STEP
Definition aflow_aflowrc.h:796
MPI_COMMAND_MACHINE1
#define MPI_COMMAND_MACHINE1
Definition aflow_aflowrc.h:1175
DEFAULT_CHULL_LATEX_LABEL_NAME
#define DEFAULT_CHULL_LATEX_LABEL_NAME
Definition aflow_aflowrc.h:462
DEFAULT_FILE_VOLDISTPARAMS_OUT
#define DEFAULT_FILE_VOLDISTPARAMS_OUT
Definition aflow_aflowrc.h:99
AFLOWRC_DEFAULT_VASP_EXTERNAL_INCAR
#define AFLOWRC_DEFAULT_VASP_EXTERNAL_INCAR
Definition aflow_aflowrc.h:293
AFLOWRC_DEFAULT_CHULL_COUNT_THRESHOLD_BINARIES
#define AFLOWRC_DEFAULT_CHULL_COUNT_THRESHOLD_BINARIES
Definition aflow_aflowrc.h:419
DEFAULT_FILE_DATA_RELAX_OUT
#define DEFAULT_FILE_DATA_RELAX_OUT
Definition aflow_aflowrc.h:77
AFLOWRC_DEFAULT_VASP_EXTERNAL_POTCAR
#define AFLOWRC_DEFAULT_VASP_EXTERNAL_POTCAR
Definition aflow_aflowrc.h:297
DEFAULT_CHULL_LATEX_COLOR_MAP
#define DEFAULT_CHULL_LATEX_COLOR_MAP
Definition aflow_aflowrc.h:452
AFLOWRC_DEFAULT_AIMS_BIN
#define AFLOWRC_DEFAULT_AIMS_BIN
Definition aflow_aflowrc.h:201
DEFAULT_GNUPLOT_EPS_FONT
#define DEFAULT_GNUPLOT_EPS_FONT
Definition aflow_aflowrc.h:390
AFLOWRC_DEFAULT_UFF_ENERGY_TOLERANCE
#define AFLOWRC_DEFAULT_UFF_ENERGY_TOLERANCE
Definition aflow_aflowrc.h:501
DEFAULT_QHA_PDIS_FILE
#define DEFAULT_QHA_PDIS_FILE
Definition aflow_aflowrc.h:717
AFLOWRC_DEFAULT_APL_DPM
#define AFLOWRC_DEFAULT_APL_DPM
Definition aflow_aflowrc.h:556
AFLOWRC_DEFAULT_AGL_STEMPERATURE
#define AFLOWRC_DEFAULT_AGL_STEMPERATURE
Definition aflow_aflowrc.h:851
AFLOWRC_DEFAULT_AFLOW_FROZSL_EIGEN_OUT
#define AFLOWRC_DEFAULT_AFLOW_FROZSL_EIGEN_OUT
Definition aflow_aflowrc.h:168
AFLOWRC_DEFAULT_FILE_AFLOWLIB_ENTRY_JSON
#define AFLOWRC_DEFAULT_FILE_AFLOWLIB_ENTRY_JSON
Definition aflow_aflowrc.h:66
AFLOWRC_DEFAULT_AEL_RELAXED_STRUCT_FIT
#define AFLOWRC_DEFAULT_AEL_RELAXED_STRUCT_FIT
Definition aflow_aflowrc.h:804
DEFAULT_AFLOWDATA_WEB_DIRECTORY
#define DEFAULT_AFLOWDATA_WEB_DIRECTORY
Definition aflow_aflowrc.h:370
DEFAULT_XTALFINDER_FILE_MATERIAL
#define DEFAULT_XTALFINDER_FILE_MATERIAL
Definition aflow_aflowrc.h:940
AFLOWRC_FILENAME_LOCAL
#define AFLOWRC_FILENAME_LOCAL
Definition aflow_aflowrc.h:18
AFLOWRC_DEFAULT_AAPL_THERMALGRID
#define AFLOWRC_DEFAULT_AAPL_THERMALGRID
Definition aflow_aflowrc.h:744
AFLOWRC_DEFAULT_AAPL_GVEL_FILE
#define AFLOWRC_DEFAULT_AAPL_GVEL_FILE
Definition aflow_aflowrc.h:768
DEFAULT_DOS_EMIN
#define DEFAULT_DOS_EMIN
Definition aflow_aflowrc.h:264
DEFAULT_POCC_TEMPERATURE_STRING
#define DEFAULT_POCC_TEMPERATURE_STRING
Definition aflow_aflowrc.h:492
DEFAULT_AFLOW_FGROUP_OUT
#define DEFAULT_AFLOW_FGROUP_OUT
Definition aflow_aflowrc.h:135
AFLOWRC_DEFAULT_VASP_EXTERNAL_KPOINTS
#define AFLOWRC_DEFAULT_VASP_EXTERNAL_KPOINTS
Definition aflow_aflowrc.h:299
DEFAULT_POCC_QHA_THERMO_FILE
#define DEFAULT_POCC_QHA_THERMO_FILE
Definition aflow_aflowrc.h:729
DEFAULT_CHULL_ALLOWED_DFT_TYPES
#define DEFAULT_CHULL_ALLOWED_DFT_TYPES
Definition aflow_aflowrc.h:416
DEFAULT_VASP_FORCE_OPTION_NELM_STATIC
#define DEFAULT_VASP_FORCE_OPTION_NELM_STATIC
Definition aflow_aflowrc.h:336
DEFAULT_AAPL_RATES_4TH_FILE
#define DEFAULT_AAPL_RATES_4TH_FILE
Definition aflow_aflowrc.h:779
DEFAULT_APL_PREC
#define DEFAULT_APL_PREC
Definition aflow_aflowrc.h:537
AFLOWRC_DEFAULT_AAPL_FOURTH_ORDER
#define AFLOWRC_DEFAULT_AAPL_FOURTH_ORDER
Definition aflow_aflowrc.h:738
AFLOWRC_DEFAULT_APL_STATE_FILE
#define AFLOWRC_DEFAULT_APL_STATE_FILE
Definition aflow_aflowrc.h:635
DEFAULT_AAPL_PS_FILE
#define DEFAULT_AAPL_PS_FILE
Definition aflow_aflowrc.h:771
AFLOWRC_DEFAULT_AAPL_RATES_4TH_FILE
#define AFLOWRC_DEFAULT_AAPL_RATES_4TH_FILE
Definition aflow_aflowrc.h:778
DEFAULT_PLATON_P_D1
#define DEFAULT_PLATON_P_D1
Definition aflow_aflowrc.h:380
AFLOWRC_DEFAULT_ENTRY_LOADER_RESTAPI_PATH
#define AFLOWRC_DEFAULT_ENTRY_LOADER_RESTAPI_PATH
Definition aflow_aflowrc.h:43
MPI_BINARY_DIR_DUKE_QFLOW_OPENMPI
#define MPI_BINARY_DIR_DUKE_QFLOW_OPENMPI
Definition aflow_aflowrc.h:1034
DEFAULT_APL_POLAR
#define DEFAULT_APL_POLAR
Definition aflow_aflowrc.h:547
DEFAULT_VASP_FORCE_OPTION_CHGCAR
#define DEFAULT_VASP_FORCE_OPTION_CHGCAR
Definition aflow_aflowrc.h:360
MPI_BINARY_DIR_MACHINE003
#define MPI_BINARY_DIR_MACHINE003
Definition aflow_aflowrc.h:1096
DEFAULT_CHULL_LATEX_FILTER_VALUE
#define DEFAULT_CHULL_LATEX_FILTER_VALUE
Definition aflow_aflowrc.h:444
AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA_KIN
#define AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA_KIN
Definition aflow_aflowrc.h:227
MPI_COMMAND_MACHINE003
#define MPI_COMMAND_MACHINE003
Definition aflow_aflowrc.h:1094
DEFAULT_APL_DOSMETHOD
#define DEFAULT_APL_DOSMETHOD
Definition aflow_aflowrc.h:581
AFLOWRC_DEFAULT_AAPL_BOUNDARY_FILE
#define AFLOWRC_DEFAULT_AAPL_BOUNDARY_FILE
Definition aflow_aflowrc.h:782
DEFAULT_CHULL_LATEX_LINKS
#define DEFAULT_CHULL_LATEX_LINKS
Definition aflow_aflowrc.h:460
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_LSCOUPLING
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_LSCOUPLING
Definition aflow_aflowrc.h:361
DEFAULT_AFLOW_PGROUPK_XTAL_OUT
#define DEFAULT_AFLOW_PGROUPK_XTAL_OUT
Definition aflow_aflowrc.h:131
AFLOWRC_DEFAULT_AGL_HUGONIOT_EXTRAPOLATE
#define AFLOWRC_DEFAULT_AGL_HUGONIOT_EXTRAPOLATE
Definition aflow_aflowrc.h:871
AFLOWRC_DEFAULT_AFLOW_SURFACE_OUT
#define AFLOWRC_DEFAULT_AFLOW_SURFACE_OUT
Definition aflow_aflowrc.h:152
POCC_UNIQUE_SUPERCELLS_FILE
#define POCC_UNIQUE_SUPERCELLS_FILE
Definition aflow_aflowrc.h:522
AFLOWRC_MPI_HYPERTHREADING_MPCDF_COBRA
#define AFLOWRC_MPI_HYPERTHREADING_MPCDF_COBRA
Definition aflow_aflowrc.h:1136
DEFAULT_AAPL_GRUENEISEN_FILE
#define DEFAULT_AAPL_GRUENEISEN_FILE
Definition aflow_aflowrc.h:773
AFLOWRC_DEFAULT_QHA_GP_FINITE_DIFF
#define AFLOWRC_DEFAULT_QHA_GP_FINITE_DIFF
Definition aflow_aflowrc.h:676
AFLOWRC_DEFAULT_APL_PHKPOINTS_FILE
#define AFLOWRC_DEFAULT_APL_PHKPOINTS_FILE
Definition aflow_aflowrc.h:630
DEFAULT_FILE_EDATA_BANDS_OUT
#define DEFAULT_FILE_EDATA_BANDS_OUT
Definition aflow_aflowrc.h:73
MEMORY_MAX_USAGE_SWAP
#define MEMORY_MAX_USAGE_SWAP
Definition aflow_aflowrc.h:980
AFLOWRC_DEFAULT_AFLOW_POSTSCRIPT_OUT
#define AFLOWRC_DEFAULT_AFLOW_POSTSCRIPT_OUT
Definition aflow_aflowrc.h:110
DEFAULT_UNARY_KPPRA_DIELECTRIC
#define DEFAULT_UNARY_KPPRA_DIELECTRIC
Definition aflow_aflowrc.h:258
AFLOWRC_DEFAULT_QHA_INCLUDE_ELEC_CONTRIB
#define AFLOWRC_DEFAULT_QHA_INCLUDE_ELEC_CONTRIB
Definition aflow_aflowrc.h:667
DEFAULT_APL_MINSHELL
#define DEFAULT_APL_MINSHELL
Definition aflow_aflowrc.h:543
DEFAULT_AFLOW_IATOMS_JSON
#define DEFAULT_AFLOW_IATOMS_JSON
Definition aflow_aflowrc.h:149
DEFAULT_APL_DOS_PROJECT
#define DEFAULT_APL_DOS_PROJECT
Definition aflow_aflowrc.h:589
AFLOWRC_MPI_OPTIONS_MACHINE001
#define AFLOWRC_MPI_OPTIONS_MACHINE001
Definition aflow_aflowrc.h:1073
AFLOWRC_DEFAULT_AFLOW_DB_STATS_FILE
#define AFLOWRC_DEFAULT_AFLOW_DB_STATS_FILE
Definition aflow_aflowrc.h:53
DEFAULT_VASP_PREC_ENMAX_HIGH
#define DEFAULT_VASP_PREC_ENMAX_HIGH
Definition aflow_aflowrc.h:278
DEFAULT_AAPL_GVEL_FILE
#define DEFAULT_AAPL_GVEL_FILE
Definition aflow_aflowrc.h:769
DEFAULT_CHULL_OUTLIER_MULTIPLIER
#define DEFAULT_CHULL_OUTLIER_MULTIPLIER
Definition aflow_aflowrc.h:426
AFLOWRC_DEFAULT_PHONONS_KSCHEME
#define AFLOWRC_DEFAULT_PHONONS_KSCHEME
Definition aflow_aflowrc.h:259
AFLOWRC_DEFAULT_CHULL_LATEX_ROTATE_LABELS
#define AFLOWRC_DEFAULT_CHULL_LATEX_ROTATE_LABELS
Definition aflow_aflowrc.h:473
AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT_BOLD_ITALICS
#define AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT_BOLD_ITALICS
Definition aflow_aflowrc.h:411
AFLOWRC_DEFAULT_AFLOW_PGROUPK_PATTERSON_JSON
#define AFLOWRC_DEFAULT_AFLOW_PGROUPK_PATTERSON_JSON
Definition aflow_aflowrc.h:124
AFLOWRC_DEFAULT_APL_RELAX_COMMENSURATE
#define AFLOWRC_DEFAULT_APL_RELAX_COMMENSURATE
Definition aflow_aflowrc.h:560
AFLOWRC_MPI_BINARY_DIR_MACHINE004
#define AFLOWRC_MPI_BINARY_DIR_MACHINE004
Definition aflow_aflowrc.h:1104
AFLOWRC_MPI_BINARY_DIR_MPCDF_DRACO
#define AFLOWRC_MPI_BINARY_DIR_MPCDF_DRACO
Definition aflow_aflowrc.h:1127
MPI_BINARY_DIR_DUKE_X_OLDCRAY
#define MPI_BINARY_DIR_DUKE_X_OLDCRAY
Definition aflow_aflowrc.h:1054
MPI_BINARY_DIR_DUKE_AFLOWLIB
#define MPI_BINARY_DIR_DUKE_AFLOWLIB
Definition aflow_aflowrc.h:1013
DEFAULT_APL_DPM
#define DEFAULT_APL_DPM
Definition aflow_aflowrc.h:557
DEFAULT_FINDSYM_TOL
#define DEFAULT_FINDSYM_TOL
Definition aflow_aflowrc.h:386
DEFAULT_APL_THERMO_FILE
#define DEFAULT_APL_THERMO_FILE
Definition aflow_aflowrc.h:609
DEFAULT_QHA_GP_DISTORTION
#define DEFAULT_QHA_GP_DISTORTION
Definition aflow_aflowrc.h:662
DEFAULT_XTALFINDER_SUPERCELL_METHOD
#define DEFAULT_XTALFINDER_SUPERCELL_METHOD
Definition aflow_aflowrc.h:934
AFLOWRC_MPI_BINARY_DIR_JHU_ROCKFISH
#define AFLOWRC_MPI_BINARY_DIR_JHU_ROCKFISH
Definition aflow_aflowrc.h:1068
DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE
#define DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE
Definition aflow_aflowrc.h:226
DEFAULT_CCE_NN_DIST_TOL_MULTI_ANION
#define DEFAULT_CCE_NN_DIST_TOL_MULTI_ANION
Definition aflow_aflowrc.h:915
AFLOWRC_SECONDS_SLEEP_VASP_COMPLETION
#define AFLOWRC_SECONDS_SLEEP_VASP_COMPLETION
Definition aflow_aflowrc.h:969
DEFAULT_APL_RELAX
#define DEFAULT_APL_RELAX
Definition aflow_aflowrc.h:559
MPI_OPTIONS_FULTON_MARYLOU
#define MPI_OPTIONS_FULTON_MARYLOU
Definition aflow_aflowrc.h:1155
DEFAULT_VASP_FORCE_OPTION_METAGGA_SCHEME
#define DEFAULT_VASP_FORCE_OPTION_METAGGA_SCHEME
Definition aflow_aflowrc.h:316
DEFAULT_QHA_EOS_DISTORTION_RANGE
#define DEFAULT_QHA_EOS_DISTORTION_RANGE
Definition aflow_aflowrc.h:656
AFLOWRC_DEFAULT_APL_PDOS_FILE
#define AFLOWRC_DEFAULT_APL_PDOS_FILE
Definition aflow_aflowrc.h:606
DEFAULT_FILE_EDATA_ORIG_JSON
#define DEFAULT_FILE_EDATA_ORIG_JSON
Definition aflow_aflowrc.h:81
AFLOWRC_DEFAULT_APL_MINSHELL
#define AFLOWRC_DEFAULT_APL_MINSHELL
Definition aflow_aflowrc.h:542
AFLOWRC_MPI_NCPUS_MPCDF_COBRA
#define AFLOWRC_MPI_NCPUS_MPCDF_COBRA
Definition aflow_aflowrc.h:1134
AFLOWRC_DEFAULT_AFLOW_ICAGES_OUT
#define AFLOWRC_DEFAULT_AFLOW_ICAGES_OUT
Definition aflow_aflowrc.h:150
AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT_BOLD
#define AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT_BOLD
Definition aflow_aflowrc.h:407
AFLOWRC_DEFAULT_FILE_DATA_RELAX_OUT
#define AFLOWRC_DEFAULT_FILE_DATA_RELAX_OUT
Definition aflow_aflowrc.h:76
DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_1
#define DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_1
Definition aflow_aflowrc.h:346
AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POT_PBE
#define AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POT_PBE
Definition aflow_aflowrc.h:219
ARUN_DIRECTORY_PREFIX
#define ARUN_DIRECTORY_PREFIX
Definition aflow_aflowrc.h:486
AFLOWRC_DEFAULT_QCA_TEMP_MAX
#define AFLOWRC_DEFAULT_QCA_TEMP_MAX
Definition aflow_aflowrc.h:903
AFLOWRC_DEFAULT_VASP5_MPI_BIN
#define AFLOWRC_DEFAULT_VASP5_MPI_BIN
Definition aflow_aflowrc.h:198
MPI_BINARY_DIR_DUKE_QRATS_MPICH
#define MPI_BINARY_DIR_DUKE_QRATS_MPICH
Definition aflow_aflowrc.h:1027
DEFAULT_QHA_SOMMERFELD_EXPANSION
#define DEFAULT_QHA_SOMMERFELD_EXPANSION
Definition aflow_aflowrc.h:671
MEMORY_MAX_USAGE_RAM
#define MEMORY_MAX_USAGE_RAM
Definition aflow_aflowrc.h:978
POCC_ANIONS_LIST
#define POCC_ANIONS_LIST
Definition aflow_aflowrc.h:532
DEFAULT_PLATON_P_D3
#define DEFAULT_PLATON_P_D3
Definition aflow_aflowrc.h:384
DEFAULT_AFLOW_PRESCRIPT_COMMAND
#define DEFAULT_AFLOW_PRESCRIPT_COMMAND
Definition aflow_aflowrc.h:109
AFLOWRC_DEFAULT_AGL_WRITE_FULL_RESULTS
#define AFLOWRC_DEFAULT_AGL_WRITE_FULL_RESULTS
Definition aflow_aflowrc.h:879
DEFAULT_AFLOW_PGROUPK_JSON
#define DEFAULT_AFLOW_PGROUPK_JSON
Definition aflow_aflowrc.h:129
MPI_BINARY_DIR_FULTON_MARYLOU
#define MPI_BINARY_DIR_FULTON_MARYLOU
Definition aflow_aflowrc.h:1161
AFLOWRC_DEFAULT_AFLOW_DB_LOCK_FILE
#define AFLOWRC_DEFAULT_AFLOW_DB_LOCK_FILE
Definition aflow_aflowrc.h:57
DEFAULT_VASP_FORCE_OPTION_BADER_STATIC
#define DEFAULT_VASP_FORCE_OPTION_BADER_STATIC
Definition aflow_aflowrc.h:352
AFLOWRC_DEFAULT_CHULL_LATEX_TERNARY_LABEL_COLOR
#define AFLOWRC_DEFAULT_CHULL_LATEX_TERNARY_LABEL_COLOR
Definition aflow_aflowrc.h:453
DEFAULT_AAPL_CUMULATIVEK
#define DEFAULT_AAPL_CUMULATIVEK
Definition aflow_aflowrc.h:759
AFLOWRC_MPI_BINARY_DIR_DUKE_X_X
#define AFLOWRC_MPI_BINARY_DIR_DUKE_X_X
Definition aflow_aflowrc.h:1041
AFLOWRC_DEFAULT_AFLOW_PGROUP_XTAL_OUT
#define AFLOWRC_DEFAULT_AFLOW_PGROUP_XTAL_OUT
Definition aflow_aflowrc.h:118
AFLOWRC_DEFAULT_AEL_NSHEAR_STRAINS
#define AFLOWRC_DEFAULT_AEL_NSHEAR_STRAINS
Definition aflow_aflowrc.h:794
DEFAULT_ANRL_WYCKOFF_FRACTIONAL_TOL
#define DEFAULT_ANRL_WYCKOFF_FRACTIONAL_TOL
Definition aflow_aflowrc.h:957
AFLOWRC_DEFAULT_AEL_NNORMAL_STRAINS
#define AFLOWRC_DEFAULT_AEL_NNORMAL_STRAINS
Definition aflow_aflowrc.h:792
AFLOWRC_MPI_OPTIONS_DUKE_AFLOWLIB
#define AFLOWRC_MPI_OPTIONS_DUKE_AFLOWLIB
Definition aflow_aflowrc.h:1008
AFLOWRC_DEFAULT_VASP_POTCAR_DATE_POT_LDA
#define AFLOWRC_DEFAULT_VASP_POTCAR_DATE_POT_LDA
Definition aflow_aflowrc.h:211
AFLOWRC_DEFAULT_AAPL_SUMRULE_MAX_ITER
#define AFLOWRC_DEFAULT_AAPL_SUMRULE_MAX_ITER
Definition aflow_aflowrc.h:750
AFLOWRC_BYTES_MAX_VASP_OUT
#define AFLOWRC_BYTES_MAX_VASP_OUT
Definition aflow_aflowrc.h:975
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SIGMA_STATIC
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SIGMA_STATIC
Definition aflow_aflowrc.h:329
DEFAULT_QHANP_FILE_PREFIX
#define DEFAULT_QHANP_FILE_PREFIX
Definition aflow_aflowrc.h:692
MPI_BINARY_DIR_DUKE_X_X
#define MPI_BINARY_DIR_DUKE_X_X
Definition aflow_aflowrc.h:1042
AFLOWRC_DEFAULT_APL_PREC
#define AFLOWRC_DEFAULT_APL_PREC
Definition aflow_aflowrc.h:536
DEFAULT_CCE_O2_MOLECULE_UPPER_CUTOFF
#define DEFAULT_CCE_O2_MOLECULE_UPPER_CUTOFF
Definition aflow_aflowrc.h:923
DEFAULT_APL_DOS
#define DEFAULT_APL_DOS
Definition aflow_aflowrc.h:579
DEFAULT_CHULL_LATEX_PLOT_UNSTABLE
#define DEFAULT_CHULL_LATEX_PLOT_UNSTABLE
Definition aflow_aflowrc.h:440
AFLOWRC_DEFAULT_AAPL_FILE_PREFIX
#define AFLOWRC_DEFAULT_AAPL_FILE_PREFIX
Definition aflow_aflowrc.h:764
AFLOWRC_MPI_BINARY_DIR_DUKE_X_CRAY
#define AFLOWRC_MPI_BINARY_DIR_DUKE_X_CRAY
Definition aflow_aflowrc.h:1047
AFLOWRC_DEFAULT_CHULL_LATEX_LABEL_NAME
#define AFLOWRC_DEFAULT_CHULL_LATEX_LABEL_NAME
Definition aflow_aflowrc.h:461
AFLOWRC_DEFAULT_AFLOW_FGROUP_OUT
#define AFLOWRC_DEFAULT_AFLOW_FGROUP_OUT
Definition aflow_aflowrc.h:134
AFLOWRC_DEFAULT_CHULL_LATEX_META_LABELS
#define AFLOWRC_DEFAULT_CHULL_LATEX_META_LABELS
Definition aflow_aflowrc.h:463
AFLOWRC_MPI_COMMAND_MPCDF_DRACO
#define AFLOWRC_MPI_COMMAND_MPCDF_DRACO
Definition aflow_aflowrc.h:1121
MPI_BINARY_DIR_DUKE_MATERIALS
#define MPI_BINARY_DIR_DUKE_MATERIALS
Definition aflow_aflowrc.h:1006
DEFAULT_VASP_FORCE_OPTION_ABMIX_SCHEME
#define DEFAULT_VASP_FORCE_OPTION_ABMIX_SCHEME
Definition aflow_aflowrc.h:340
AFLOWRC_MPI_OPTIONS_DUKE_X_CRAY
#define AFLOWRC_MPI_OPTIONS_DUKE_X_CRAY
Definition aflow_aflowrc.h:1043
DEFAULT_FILE_SPACEGROUP2_OUT
#define DEFAULT_FILE_SPACEGROUP2_OUT
Definition aflow_aflowrc.h:97
AFLOWRC_DEFAULT_APL_USE_LEPSILON
#define AFLOWRC_DEFAULT_APL_USE_LEPSILON
Definition aflow_aflowrc.h:566
DEFAULT_AFLOW_SGROUP_OUT
#define DEFAULT_AFLOW_SGROUP_OUT
Definition aflow_aflowrc.h:139
MPI_BINARY_DIR_DUKE_BETA_OPENMPI
#define MPI_BINARY_DIR_DUKE_BETA_OPENMPI
Definition aflow_aflowrc.h:999
DEFAULT_KSCHEME
#define DEFAULT_KSCHEME
Definition aflow_aflowrc.h:238
AFLOWRC_DEFAULT_AAPL_RATES_FILE
#define AFLOWRC_DEFAULT_AAPL_RATES_FILE
Definition aflow_aflowrc.h:774
MPI_COMMAND_CMU_EULER
#define MPI_COMMAND_CMU_EULER
Definition aflow_aflowrc.h:1167
MPI_OPTIONS_MPCDF_HYDRA
#define MPI_OPTIONS_MPCDF_HYDRA
Definition aflow_aflowrc.h:1142
AFLOWRC_DEFAULT_AGL_HUGONIOT_CALC
#define AFLOWRC_DEFAULT_AGL_HUGONIOT_CALC
Definition aflow_aflowrc.h:869
DEFAULT_XTALFINDER_MISFIT_MATCH
#define DEFAULT_XTALFINDER_MISFIT_MATCH
Definition aflow_aflowrc.h:930
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_AUTO_MAGMOM
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_AUTO_MAGMOM
Definition aflow_aflowrc.h:355
AFLOWRC_DEFAULT_CHULL_LATEX_LABELS_OFF_HULL
#define AFLOWRC_DEFAULT_CHULL_LATEX_LABELS_OFF_HULL
Definition aflow_aflowrc.h:465
AFLOWRC_DEFAULT_FILE_DATA_ORIG_OUT
#define AFLOWRC_DEFAULT_FILE_DATA_ORIG_OUT
Definition aflow_aflowrc.h:74
AFLOWRC_DEFAULT_PLATON_P_EXACT
#define AFLOWRC_DEFAULT_PLATON_P_EXACT
Definition aflow_aflowrc.h:375
DEFAULT_VASP_PREC_POTIM
#define DEFAULT_VASP_PREC_POTIM
Definition aflow_aflowrc.h:286
MPI_COMMAND_MPCDF_DRACO
#define MPI_COMMAND_MPCDF_DRACO
Definition aflow_aflowrc.h:1122
DEFAULT_VASP_GAMMA_BIN
#define DEFAULT_VASP_GAMMA_BIN
Definition aflow_aflowrc.h:189
DEFAULT_QHA_GP_FINITE_DIFF
#define DEFAULT_QHA_GP_FINITE_DIFF
Definition aflow_aflowrc.h:677
MPI_BINARY_DIR_MACHINE1
#define MPI_BINARY_DIR_MACHINE1
Definition aflow_aflowrc.h:1177
AFLOWRC_DEFAULT_CHULL_LATEX_LINKS
#define AFLOWRC_DEFAULT_CHULL_LATEX_LINKS
Definition aflow_aflowrc.h:459
AFLOWRC_DEFAULT_APL_THERMO_JSON
#define AFLOWRC_DEFAULT_APL_THERMO_JSON
Definition aflow_aflowrc.h:610
DEFAULT_VASP_FORCE_OPTION_NELM
#define DEFAULT_VASP_FORCE_OPTION_NELM
Definition aflow_aflowrc.h:334
DEFAULT_AAPL_TCOND_FILE
#define DEFAULT_AAPL_TCOND_FILE
Definition aflow_aflowrc.h:785
DEFAULT_CHULL_LATEX_STOICH_HEADER
#define DEFAULT_CHULL_LATEX_STOICH_HEADER
Definition aflow_aflowrc.h:434
DEFAULT_APL_DXYZONLY
#define DEFAULT_APL_DXYZONLY
Definition aflow_aflowrc.h:551
DEFAULT_AFLOW_PGROUP_JSON
#define DEFAULT_AFLOW_PGROUP_JSON
Definition aflow_aflowrc.h:117
MPI_COMMAND_DUKE_AFLOWLIB
#define MPI_COMMAND_DUKE_AFLOWLIB
Definition aflow_aflowrc.h:1011
DEFAULT_XTALFINDER_FILE_MATERIAL_DATABASE
#define DEFAULT_XTALFINDER_FILE_MATERIAL_DATABASE
Definition aflow_aflowrc.h:950
AFLOWRC_MPI_COMMAND_DUKE_QFLOW_OPENMPI
#define AFLOWRC_MPI_COMMAND_DUKE_QFLOW_OPENMPI
Definition aflow_aflowrc.h:1031
DEFAULT_AFLOW_PGROUPK_PATTERSON_OUT
#define DEFAULT_AFLOW_PGROUPK_PATTERSON_OUT
Definition aflow_aflowrc.h:123
AFLOWRC_DEFAULT_UNARY_KPPRA_DIELECTRIC
#define AFLOWRC_DEFAULT_UNARY_KPPRA_DIELECTRIC
Definition aflow_aflowrc.h:257
AFLOWRC_POCC_ALL_SUPERCELLS_FILE
#define AFLOWRC_POCC_ALL_SUPERCELLS_FILE
Definition aflow_aflowrc.h:519
AFLOWRC_DEFAULT_AFLOW_FROZSL_POSCAR_OUT
#define AFLOWRC_DEFAULT_AFLOW_FROZSL_POSCAR_OUT
Definition aflow_aflowrc.h:164
DEFAULT_POCC_PERFORM_ROBUST_STRUCTURE_COMPARISON
#define DEFAULT_POCC_PERFORM_ROBUST_STRUCTURE_COMPARISON
Definition aflow_aflowrc.h:510
AFLOWRC_DEFAULT_APL_DINEQUIV_ONLY
#define AFLOWRC_DEFAULT_APL_DINEQUIV_ONLY
Definition aflow_aflowrc.h:554
DEFAULT_CHULL_OUTLIER_ANALYSIS_COUNT_THRESHOLD_BINARIES
#define DEFAULT_CHULL_OUTLIER_ANALYSIS_COUNT_THRESHOLD_BINARIES
Definition aflow_aflowrc.h:424
AFLOWRC_MPI_COMMAND_DEFAULT
#define AFLOWRC_MPI_COMMAND_DEFAULT
Definition aflow_aflowrc.h:180
AFLOWRC_DEFAULT_APL_ADISP_AMPLITUDE
#define AFLOWRC_DEFAULT_APL_ADISP_AMPLITUDE
Definition aflow_aflowrc.h:641
AFLOWRC_MPI_OPTIONS_MACHINE004
#define AFLOWRC_MPI_OPTIONS_MACHINE004
Definition aflow_aflowrc.h:1100
DEFAULT_APL_PHEIGENVAL_FILE
#define DEFAULT_APL_PHEIGENVAL_FILE
Definition aflow_aflowrc.h:633
DEFAULT_FILE_DATA_BANDS_OUT
#define DEFAULT_FILE_DATA_BANDS_OUT
Definition aflow_aflowrc.h:79
DEFAULT_CHULL_PNG_RESOLUTION
#define DEFAULT_CHULL_PNG_RESOLUTION
Definition aflow_aflowrc.h:478
DEFAULT_POCC_STOICH_TOL
#define DEFAULT_POCC_STOICH_TOL
Definition aflow_aflowrc.h:498
AFLOWRC_DEFAULT_PLATON_P_D1
#define AFLOWRC_DEFAULT_PLATON_P_D1
Definition aflow_aflowrc.h:379
DEFAULT_APL_ADISP_NSTEPS
#define DEFAULT_APL_ADISP_NSTEPS
Definition aflow_aflowrc.h:644
AFLOWRC_DEFAULT_QHA_COEFF_FILE
#define AFLOWRC_DEFAULT_QHA_COEFF_FILE
Definition aflow_aflowrc.h:710
MPI_COMMAND_JHU_ROCKFISH
#define MPI_COMMAND_JHU_ROCKFISH
Definition aflow_aflowrc.h:1067
DEFAULT_APL_RELAX_COMMENSURATE
#define DEFAULT_APL_RELAX_COMMENSURATE
Definition aflow_aflowrc.h:561
DEFAULT_AFLOW_IMMISCIBILITY_OUT
#define DEFAULT_AFLOW_IMMISCIBILITY_OUT
Definition aflow_aflowrc.h:159
DEFAULT_TMPFS_DIRECTORIES
#define DEFAULT_TMPFS_DIRECTORIES
Definition aflow_aflowrc.h:30
MPI_OPTIONS_DUKE_X_CRAY
#define MPI_OPTIONS_DUKE_X_CRAY
Definition aflow_aflowrc.h:1044
AFLOWRC_DEFAULT_POCC_QHA_THERMO_FILE
#define AFLOWRC_DEFAULT_POCC_QHA_THERMO_FILE
Definition aflow_aflowrc.h:728
AFLOWRC_DEFAULT_APL_DOS_PROJECT
#define AFLOWRC_DEFAULT_APL_DOS_PROJECT
Definition aflow_aflowrc.h:588
AFLOWRC_MPI_BINARY_DIR_DUKE_MATERIALS
#define AFLOWRC_MPI_BINARY_DIR_DUKE_MATERIALS
Definition aflow_aflowrc.h:1005
DEFAULT_QHA_PDOS_FILE
#define DEFAULT_QHA_PDOS_FILE
Definition aflow_aflowrc.h:721
DEFAULT_AAPL_CUT_SHELL
#define DEFAULT_AAPL_CUT_SHELL
Definition aflow_aflowrc.h:743
DEFAULT_AFLOW_AGROUP_JSON
#define DEFAULT_AFLOW_AGROUP_JSON
Definition aflow_aflowrc.h:145
AFLOWRC_MPI_COMMAND_DUKE_QRATS_MPICH
#define AFLOWRC_MPI_COMMAND_DUKE_QRATS_MPICH
Definition aflow_aflowrc.h:1024
DEFAULT_XTALFINDER_FILE_STRUCTURE_DATABASE
#define DEFAULT_XTALFINDER_FILE_STRUCTURE_DATABASE
Definition aflow_aflowrc.h:952
AFLOWRC_DEFAULT_XTALFINDER_MISFIT_MATCH
#define AFLOWRC_DEFAULT_XTALFINDER_MISFIT_MATCH
Definition aflow_aflowrc.h:929
AFLOWRC_DEFAULT_AAPL_TCOND_FILE
#define AFLOWRC_DEFAULT_AAPL_TCOND_FILE
Definition aflow_aflowrc.h:784
AFLOWRC_DEFAULT_AGL_IEOS
#define AFLOWRC_DEFAULT_AGL_IEOS
Definition aflow_aflowrc.h:859
DEFAULT_AIMS_BIN
#define DEFAULT_AIMS_BIN
Definition aflow_aflowrc.h:202
DEFAULT_APL_DCPOINTS
#define DEFAULT_APL_DCPOINTS
Definition aflow_aflowrc.h:577
AFLOWRC_DEFAULT_VASP_EXTERNAL_POSCAR
#define AFLOWRC_DEFAULT_VASP_EXTERNAL_POSCAR
Definition aflow_aflowrc.h:295
AFLOWRC_DEFAULT_QCA_MAX_NUM_ATOMS
#define AFLOWRC_DEFAULT_QCA_MAX_NUM_ATOMS
Definition aflow_aflowrc.h:891
AFLOWRC_MPI_OPTIONS_DUKE_QFLOW_OPENMPI
#define AFLOWRC_MPI_OPTIONS_DUKE_QFLOW_OPENMPI
Definition aflow_aflowrc.h:1029
AFLOWRC_DEFAULT_AGL_STRAIN_STEP
#define AFLOWRC_DEFAULT_AGL_STRAIN_STEP
Definition aflow_aflowrc.h:841
AFLOWRC_DEFAULT_AGL_IDEBYE
#define AFLOWRC_DEFAULT_AGL_IDEBYE
Definition aflow_aflowrc.h:861
AFLOWRC_DEFAULT_APL_DC
#define AFLOWRC_DEFAULT_APL_DC
Definition aflow_aflowrc.h:572
DEFAULT_VASP_FORCE_OPTION_TYPE_SCHEME
#define DEFAULT_VASP_FORCE_OPTION_TYPE_SCHEME
Definition aflow_aflowrc.h:320
AFLOWRC_DEFAULT_CHULL_LATEX_HELVETICA_FONT
#define AFLOWRC_DEFAULT_CHULL_LATEX_HELVETICA_FONT
Definition aflow_aflowrc.h:469
AFLOWRC_DEFAULT_AGL_SPRESSURE
#define AFLOWRC_DEFAULT_AGL_SPRESSURE
Definition aflow_aflowrc.h:855
AFLOWRC_DEFAULT_APL_POLAR_FILE
#define AFLOWRC_DEFAULT_APL_POLAR_FILE
Definition aflow_aflowrc.h:617
DEFAULT_XTALFINDER_FILE_MATERIAL_COMPARE2DATABASE
#define DEFAULT_XTALFINDER_FILE_MATERIAL_COMPARE2DATABASE
Definition aflow_aflowrc.h:946
MPI_OPTIONS_MACHINE2
#define MPI_OPTIONS_MACHINE2
Definition aflow_aflowrc.h:1180
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_BADER_STATIC
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_BADER_STATIC
Definition aflow_aflowrc.h:351
AFLOWRC_DEFAULT_AAPL_CUT_RAD
#define AFLOWRC_DEFAULT_AAPL_CUT_RAD
Definition aflow_aflowrc.h:740
DEFAULT_AFLOW_PGROUPK_OUT
#define DEFAULT_AFLOW_PGROUPK_OUT
Definition aflow_aflowrc.h:127
AFLOWRC_DEFAULT_FINDSYM_TOL
#define AFLOWRC_DEFAULT_FINDSYM_TOL
Definition aflow_aflowrc.h:385
DEFAULT_UFF_BONDING_DISTANCE
#define DEFAULT_UFF_BONDING_DISTANCE
Definition aflow_aflowrc.h:500
DEFAULT_AFLOW_PGROUP_OUT
#define DEFAULT_AFLOW_PGROUP_OUT
Definition aflow_aflowrc.h:115
AFLOWRC_DEFAULT_QCA_TEMP_MIN_LIMIT
#define AFLOWRC_DEFAULT_QCA_TEMP_MIN_LIMIT
Definition aflow_aflowrc.h:905
DEFAULT_AFLOW_FROZSL_INPUT_OUT
#define DEFAULT_AFLOW_FROZSL_INPUT_OUT
Definition aflow_aflowrc.h:163
DEFAULT_VASP_FORCE_OPTION_SYM
#define DEFAULT_VASP_FORCE_OPTION_SYM
Definition aflow_aflowrc.h:342
AFLOWRC_DEFAULT_PHONONS_KPPRA
#define AFLOWRC_DEFAULT_PHONONS_KPPRA
Definition aflow_aflowrc.h:261
DEFAULT_GNUPLOT_PNG_FONT_ITALICS
#define DEFAULT_GNUPLOT_PNG_FONT_ITALICS
Definition aflow_aflowrc.h:402
DEFAULT_APL_DYNMAT_FILE
#define DEFAULT_APL_DYNMAT_FILE
Definition aflow_aflowrc.h:613
DEFAULT_AIMS_EXTERNAL_CONTROL
#define DEFAULT_AIMS_EXTERNAL_CONTROL
Definition aflow_aflowrc.h:302
AFLOWRC_DEFAULT_AFLOW_PGROUP_JSON
#define AFLOWRC_DEFAULT_AFLOW_PGROUP_JSON
Definition aflow_aflowrc.h:116
AFLOWRC_MPI_COMMAND_DUKE_X_CRAY
#define AFLOWRC_MPI_COMMAND_DUKE_X_CRAY
Definition aflow_aflowrc.h:1045
AFLOWRC_DEFAULT_APL_ZEROSTATE_CHGCAR
#define AFLOWRC_DEFAULT_APL_ZEROSTATE_CHGCAR
Definition aflow_aflowrc.h:564
DEFAULT_QHA_GP_MESH_FILE
#define DEFAULT_QHA_GP_MESH_FILE
Definition aflow_aflowrc.h:699
AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE
#define AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE
Definition aflow_aflowrc.h:225
DEFAULT_AAPL_FOURTH_ORDER
#define DEFAULT_AAPL_FOURTH_ORDER
Definition aflow_aflowrc.h:739
AFLOWRC_DEFAULT_XTALFINDER_SUPERCELL_METHOD
#define AFLOWRC_DEFAULT_XTALFINDER_SUPERCELL_METHOD
Definition aflow_aflowrc.h:933
DEFAULT_CHULL_LATEX_FILTER_SCHEME
#define DEFAULT_CHULL_LATEX_FILTER_SCHEME
Definition aflow_aflowrc.h:442
AFLOWRC_DEFAULT_APL_DXYZONLY
#define AFLOWRC_DEFAULT_APL_DXYZONLY
Definition aflow_aflowrc.h:550
MPI_COMMAND_DUKE_QRATS_MPICH
#define MPI_COMMAND_DUKE_QRATS_MPICH
Definition aflow_aflowrc.h:1025
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_1
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_1
Definition aflow_aflowrc.h:345
POCC_APL_OUT_FILE
#define POCC_APL_OUT_FILE
Definition aflow_aflowrc.h:518
DEFAULT_PLATON_P_EXACT
#define DEFAULT_PLATON_P_EXACT
Definition aflow_aflowrc.h:376
DEFAULT_APL_ADISP_SCENE_FORMAT
#define DEFAULT_APL_ADISP_SCENE_FORMAT
Definition aflow_aflowrc.h:640
AFLOWRC_DEFAULT_XTALFINDER_SAFE_ATOM_MATCH_SCALING
#define AFLOWRC_DEFAULT_XTALFINDER_SAFE_ATOM_MATCH_SCALING
Definition aflow_aflowrc.h:936
AFLOWRC_DEFAULT_CHULL_LATEX_FILTER_SCHEME
#define AFLOWRC_DEFAULT_CHULL_LATEX_FILTER_SCHEME
Definition aflow_aflowrc.h:441
AFLOWRC_DEFAULT_APL_MINATOMS
#define AFLOWRC_DEFAULT_APL_MINATOMS
Definition aflow_aflowrc.h:544
AFLOWRC_DEFAULT_QCA_MIN_SLEEP_SECONDS
#define AFLOWRC_DEFAULT_QCA_MIN_SLEEP_SECONDS
Definition aflow_aflowrc.h:889
AFLOWRC_DEFAULT_AFLOW_DB_DATA_PATH
#define AFLOWRC_DEFAULT_AFLOW_DB_DATA_PATH
Definition aflow_aflowrc.h:55
AFLOWRC_DEFAULT_AIMS_EXTERNAL_GEOM
#define AFLOWRC_DEFAULT_AIMS_EXTERNAL_GEOM
Definition aflow_aflowrc.h:303
AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT_BOLD_ITALICS
#define AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT_BOLD_ITALICS
Definition aflow_aflowrc.h:395
DEFAULT_AAPL_THERMALGRID
#define DEFAULT_AAPL_THERMALGRID
Definition aflow_aflowrc.h:745
AFLOWRC_DEFAULT_AFLOW_FROZSL_INPUT_OUT
#define AFLOWRC_DEFAULT_AFLOW_FROZSL_INPUT_OUT
Definition aflow_aflowrc.h:162
DEFAULT_AAPL_SUMRULE_MAX_ITER
#define DEFAULT_AAPL_SUMRULE_MAX_ITER
Definition aflow_aflowrc.h:751
DEFAULT_FILE_DATA_BANDS_JSON
#define DEFAULT_FILE_DATA_BANDS_JSON
Definition aflow_aflowrc.h:91
DEFAULT_APL_POLAR_FILE
#define DEFAULT_APL_POLAR_FILE
Definition aflow_aflowrc.h:618
DEFAULT_VASP_PREC_ENMAX_MEDIUM
#define DEFAULT_VASP_PREC_ENMAX_MEDIUM
Definition aflow_aflowrc.h:274
AFLOWRC_DEFAULT_STATIC_KSCHEME
#define AFLOWRC_DEFAULT_STATIC_KSCHEME
Definition aflow_aflowrc.h:243
AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT_BOLD
#define AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT_BOLD
Definition aflow_aflowrc.h:399
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_CHGCAR
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_CHGCAR
Definition aflow_aflowrc.h:359
DEFAULT_GNUPLOT_PNG_FONT_BOLD_ITALICS
#define DEFAULT_GNUPLOT_PNG_FONT_BOLD_ITALICS
Definition aflow_aflowrc.h:404
DEFAULT_UNARY_KPPRA
#define DEFAULT_UNARY_KPPRA
Definition aflow_aflowrc.h:254
DEFAULT_CCE_OX_TOL
#define DEFAULT_CCE_OX_TOL
Definition aflow_aflowrc.h:917
DEFAULT_AAPL_IRRQPTS_FILE
#define DEFAULT_AAPL_IRRQPTS_FILE
Definition aflow_aflowrc.h:767
DEFAULT_FILE_DATA_ORIG_OUT
#define DEFAULT_FILE_DATA_ORIG_OUT
Definition aflow_aflowrc.h:75
AFLOWRC_DEFAULT_APL_THERMO_FILE
#define AFLOWRC_DEFAULT_APL_THERMO_FILE
Definition aflow_aflowrc.h:608
DEFAULT_AAPL_RATES_FILE
#define DEFAULT_AAPL_RATES_FILE
Definition aflow_aflowrc.h:775
AFLOWRC_DEFAULT_QHA_EOS
#define AFLOWRC_DEFAULT_QHA_EOS
Definition aflow_aflowrc.h:653
DEFAULT_VASP_BIN
#define DEFAULT_VASP_BIN
Definition aflow_aflowrc.h:193
MPI_BINARY_DIR_DUKE_X_CRAY
#define MPI_BINARY_DIR_DUKE_X_CRAY
Definition aflow_aflowrc.h:1048
DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA_KIN
#define DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA_KIN
Definition aflow_aflowrc.h:228
AFLOWRC_DEFAULT_AEL_AUTOSKIP_FAILED_ARUNS
#define AFLOWRC_DEFAULT_AEL_AUTOSKIP_FAILED_ARUNS
Definition aflow_aflowrc.h:816
DEFAULT_CCE_OX_METHOD
#define DEFAULT_CCE_OX_METHOD
Definition aflow_aflowrc.h:913
AFLOWRC_DEFAULT_AFLOW_PROJECTS_DIRECTORIES
#define AFLOWRC_DEFAULT_AFLOW_PROJECTS_DIRECTORIES
Definition aflow_aflowrc.h:367
DEFAULT_AFLOW_FROZSL_MODES_OUT
#define DEFAULT_AFLOW_FROZSL_MODES_OUT
Definition aflow_aflowrc.h:167
AFLOWRC_DEFAULT_APL_ADISP_NSTEPS
#define AFLOWRC_DEFAULT_APL_ADISP_NSTEPS
Definition aflow_aflowrc.h:643
DEFAULT_CHULL_LATEX_FACET_LINE_DROP_SHADOW
#define DEFAULT_CHULL_LATEX_FACET_LINE_DROP_SHADOW
Definition aflow_aflowrc.h:458
DEFAULT_POCC_RDF_NBINS
#define DEFAULT_POCC_RDF_NBINS
Definition aflow_aflowrc.h:508
DEFAULT_STATIC_KSCHEME
#define DEFAULT_STATIC_KSCHEME
Definition aflow_aflowrc.h:244
AFLOWRC_MPI_COMMAND_DUKE_X_SMB
#define AFLOWRC_MPI_COMMAND_DUKE_X_SMB
Definition aflow_aflowrc.h:1057
DEFAULT_AAPL_BOUNDARY_FILE
#define DEFAULT_AAPL_BOUNDARY_FILE
Definition aflow_aflowrc.h:783
DEFAULT_QHA_COEFF_FILE
#define DEFAULT_QHA_COEFF_FILE
Definition aflow_aflowrc.h:711
AFLOWRC_DEFAULT_QHA_PDOS_FILE
#define AFLOWRC_DEFAULT_QHA_PDOS_FILE
Definition aflow_aflowrc.h:720
DEFAULT_VASP_FORCE_OPTION_SPIN
#define DEFAULT_VASP_FORCE_OPTION_SPIN
Definition aflow_aflowrc.h:344
DEFAULT_VASP_POTCAR_DIR_POTPAW_GGA
#define DEFAULT_VASP_POTCAR_DIR_POTPAW_GGA
Definition aflow_aflowrc.h:224
DEFAULT_VASP_FORCE_OPTION_AUTO_MAGMOM
#define DEFAULT_VASP_FORCE_OPTION_AUTO_MAGMOM
Definition aflow_aflowrc.h:356
DEFAULT_QHA_IGNORE_IMAGINARY
#define DEFAULT_QHA_IGNORE_IMAGINARY
Definition aflow_aflowrc.h:679
AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT_BOLD
#define AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT_BOLD
Definition aflow_aflowrc.h:391
AFLOWRC_MPI_COMMAND_JHU_ROCKFISH
#define AFLOWRC_MPI_COMMAND_JHU_ROCKFISH
Definition aflow_aflowrc.h:1066
DEFAULT_AFLOW_AGROUP_OUT
#define DEFAULT_AFLOW_AGROUP_OUT
Definition aflow_aflowrc.h:143
DEFAULT_VASP_POTCAR_DATE
#define DEFAULT_VASP_POTCAR_DATE
Definition aflow_aflowrc.h:208
DEFAULT_AFLOW_SGROUP_JSON
#define DEFAULT_AFLOW_SGROUP_JSON
Definition aflow_aflowrc.h:141
AFLOWRC_DEFAULT_QHA_PDIS_FILE
#define AFLOWRC_DEFAULT_QHA_PDIS_FILE
Definition aflow_aflowrc.h:716
AFLOWRC_POCC_OUT_FILE
#define AFLOWRC_POCC_OUT_FILE
Definition aflow_aflowrc.h:515
DEFAULT_APL_MINATOMS
#define DEFAULT_APL_MINATOMS
Definition aflow_aflowrc.h:545
MPI_OPTIONS_DUKE_QFLOW_OPENMPI
#define MPI_OPTIONS_DUKE_QFLOW_OPENMPI
Definition aflow_aflowrc.h:1030
AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POT_GGA
#define AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POT_GGA
Definition aflow_aflowrc.h:217
AFLOWRC_DEFAULT_AAPL_BOUNDARY
#define AFLOWRC_DEFAULT_AAPL_BOUNDARY
Definition aflow_aflowrc.h:756
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_NELM_STATIC
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_NELM_STATIC
Definition aflow_aflowrc.h:335
AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT_ITALICS
#define AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT_ITALICS
Definition aflow_aflowrc.h:401
DEFAULT_CCE_PEROX_CUTOFF
#define DEFAULT_CCE_PEROX_CUTOFF
Definition aflow_aflowrc.h:919
AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT_ITALICS
#define AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT_ITALICS
Definition aflow_aflowrc.h:409
DEFAULT_QHA_EOS
#define DEFAULT_QHA_EOS
Definition aflow_aflowrc.h:654
AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT
#define AFLOWRC_DEFAULT_GNUPLOT_GREEK_FONT
Definition aflow_aflowrc.h:405
AFLOWRC_MPI_BINARY_DIR_MPCDF_HYDRA
#define AFLOWRC_MPI_BINARY_DIR_MPCDF_HYDRA
Definition aflow_aflowrc.h:1149
DEFAULT_VASP_POTCAR_DATE_POT_GGA
#define DEFAULT_VASP_POTCAR_DATE_POT_GGA
Definition aflow_aflowrc.h:214
AFLOWRC_DEFAULT_FILE_EDATA_BANDS_JSON
#define AFLOWRC_DEFAULT_FILE_EDATA_BANDS_JSON
Definition aflow_aflowrc.h:84
DEFAULT_CHULL_LATEX_HEAT_MAP
#define DEFAULT_CHULL_LATEX_HEAT_MAP
Definition aflow_aflowrc.h:448
DEFAULT_VASP_PREC_ENMAX_LOW
#define DEFAULT_VASP_PREC_ENMAX_LOW
Definition aflow_aflowrc.h:272
AFLOWRC_DEFAULT_BANDS_GRID
#define AFLOWRC_DEFAULT_BANDS_GRID
Definition aflow_aflowrc.h:233
AFLOWRC_DEFAULT_VASP_GAMMA_MPI_BIN
#define AFLOWRC_DEFAULT_VASP_GAMMA_MPI_BIN
Definition aflow_aflowrc.h:190
AFLOWRC_DEFAULT_ANRL_WYCKOFF_FRACTIONAL_TOL
#define AFLOWRC_DEFAULT_ANRL_WYCKOFF_FRACTIONAL_TOL
Definition aflow_aflowrc.h:956
DEFAULT_AIMS_EXTERNAL_GEOM
#define DEFAULT_AIMS_EXTERNAL_GEOM
Definition aflow_aflowrc.h:304
POCC_ALL_SITE_CONFIGURATIONS_FILE
#define POCC_ALL_SITE_CONFIGURATIONS_FILE
Definition aflow_aflowrc.h:526
AFLOWRC_DEFAULT_XTALFINDER_FILE_MATERIAL_COMPARE2DATABASE
#define AFLOWRC_DEFAULT_XTALFINDER_FILE_MATERIAL_COMPARE2DATABASE
Definition aflow_aflowrc.h:945
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ELF
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ELF
Definition aflow_aflowrc.h:353
MPI_OPTIONS_MACHINE1
#define MPI_OPTIONS_MACHINE1
Definition aflow_aflowrc.h:1173
AFLOWRC_MPI_COMMAND_MACHINE2
#define AFLOWRC_MPI_COMMAND_MACHINE2
Definition aflow_aflowrc.h:1181
AFLOWRC_MPI_BINARY_DIR_MACHINE001
#define AFLOWRC_MPI_BINARY_DIR_MACHINE001
Definition aflow_aflowrc.h:1077
DEFAULT_AAPL_ISOTOPE
#define DEFAULT_AAPL_ISOTOPE
Definition aflow_aflowrc.h:755
DEFAULT_KZIP_EXT
#define DEFAULT_KZIP_EXT
Definition aflow_aflowrc.h:28
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ABMIX_SCHEME
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ABMIX_SCHEME
Definition aflow_aflowrc.h:339
DEFAULT_VASP_FORCE_OPTION_SIGMA
#define DEFAULT_VASP_FORCE_OPTION_SIGMA
Definition aflow_aflowrc.h:328
DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA
#define DEFAULT_VASP_POTCAR_DIR_POTPAW_LDA
Definition aflow_aflowrc.h:222
AFLOWRC_ARUN_DIRECTORY_PREFIX
#define AFLOWRC_ARUN_DIRECTORY_PREFIX
Definition aflow_aflowrc.h:485
AFLOWRC_MPI_OPTIONS_DUKE_MATERIALS
#define AFLOWRC_MPI_OPTIONS_DUKE_MATERIALS
Definition aflow_aflowrc.h:1001
DEFAULT_QHA_FVT_FILE
#define DEFAULT_QHA_FVT_FILE
Definition aflow_aflowrc.h:707
AFLOWRC_DEFAULT_AFLOW_DB_FILE
#define AFLOWRC_DEFAULT_AFLOW_DB_FILE
Definition aflow_aflowrc.h:51
AFLOWRC_DEFAULT_VASP_PREC_POTIM
#define AFLOWRC_DEFAULT_VASP_PREC_POTIM
Definition aflow_aflowrc.h:285
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_NELM
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_NELM
Definition aflow_aflowrc.h:333
MPI_COMMAND_MACHINE001
#define MPI_COMMAND_MACHINE001
Definition aflow_aflowrc.h:1076
DEFAULT_APL_MSQRDISP_FILE
#define DEFAULT_APL_MSQRDISP_FILE
Definition aflow_aflowrc.h:622
AFLOWRC_DEFAULT_XTALFINDER_FILE_MATERIAL_DATABASE
#define AFLOWRC_DEFAULT_XTALFINDER_FILE_MATERIAL_DATABASE
Definition aflow_aflowrc.h:949
DEFAULT_VASP_GAMMA_MPI_BIN
#define DEFAULT_VASP_GAMMA_MPI_BIN
Definition aflow_aflowrc.h:191
DEFAULT_FILE_DATA_RELAX_JSON
#define DEFAULT_FILE_DATA_RELAX_JSON
Definition aflow_aflowrc.h:89
AFLOWRC_MPI_HYPERTHREADING_MPCDF_HYDRA
#define AFLOWRC_MPI_HYPERTHREADING_MPCDF_HYDRA
Definition aflow_aflowrc.h:1147
DEFAULT_VASP_ENMAX_MINIMUM
#define DEFAULT_VASP_ENMAX_MINIMUM
Definition aflow_aflowrc.h:282
AFLOWRC_DEFAULT_QHA3P_FILE_PREFIX
#define AFLOWRC_DEFAULT_QHA3P_FILE_PREFIX
Definition aflow_aflowrc.h:689
AFLOWRC_DEFAULT_DIELECTRIC_KSCHEME
#define AFLOWRC_DEFAULT_DIELECTRIC_KSCHEME
Definition aflow_aflowrc.h:247
AFLOWRC_DEFAULT_AFLOW_IATOMS_OUT
#define AFLOWRC_DEFAULT_AFLOW_IATOMS_OUT
Definition aflow_aflowrc.h:146
DEFAULT_APL_ADISP_AMPLITUDE
#define DEFAULT_APL_ADISP_AMPLITUDE
Definition aflow_aflowrc.h:642
AFLOWRC_DEFAULT_CCE_NN_DIST_TOL_MULTI_ANION
#define AFLOWRC_DEFAULT_CCE_NN_DIST_TOL_MULTI_ANION
Definition aflow_aflowrc.h:914
DEFAULT_VASP_POTCAR_DIRECTORIES
#define DEFAULT_VASP_POTCAR_DIRECTORIES
Definition aflow_aflowrc.h:206
AFLOWRC_DEFAULT_CHULL_LATEX_COLOR_MAP
#define AFLOWRC_DEFAULT_CHULL_LATEX_COLOR_MAP
Definition aflow_aflowrc.h:451
MPI_BINARY_DIR_MPCDF_COBRA
#define MPI_BINARY_DIR_MPCDF_COBRA
Definition aflow_aflowrc.h:1139
MPI_COMMAND_MACHINE004
#define MPI_COMMAND_MACHINE004
Definition aflow_aflowrc.h:1103
DEFAULT_AFLOW_POSTSCRIPT_OUT
#define DEFAULT_AFLOW_POSTSCRIPT_OUT
Definition aflow_aflowrc.h:111
AFLOWRC_POCC_ANIONS_LIST
#define AFLOWRC_POCC_ANIONS_LIST
Definition aflow_aflowrc.h:531
DEFAULT_VASP_POTCAR_DATE_POT_LDA
#define DEFAULT_VASP_POTCAR_DATE_POT_LDA
Definition aflow_aflowrc.h:212
AFLOWRC_DEFAULT_AFLOW_PGROUP_OUT
#define AFLOWRC_DEFAULT_AFLOW_PGROUP_OUT
Definition aflow_aflowrc.h:114
SECONDS_SLEEP_VASP_COMPLETION
#define SECONDS_SLEEP_VASP_COMPLETION
Definition aflow_aflowrc.h:970
AFLOWRC_DEFAULT_BANDS_LATTICE
#define AFLOWRC_DEFAULT_BANDS_LATTICE
Definition aflow_aflowrc.h:235
AFLOWRC_DEFAULT_AFLOW_POSTSCRIPT_COMMAND
#define AFLOWRC_DEFAULT_AFLOW_POSTSCRIPT_COMMAND
Definition aflow_aflowrc.h:112
AFLOWRC_DEFAULT_AEL_WRITE_FULL_RESULTS
#define AFLOWRC_DEFAULT_AEL_WRITE_FULL_RESULTS
Definition aflow_aflowrc.h:830
AFLOWRC_DEFAULT_DOS_EMIN
#define AFLOWRC_DEFAULT_DOS_EMIN
Definition aflow_aflowrc.h:263
AFLOWRC_MPI_OPTIONS_MPCDF_DRACO
#define AFLOWRC_MPI_OPTIONS_MPCDF_DRACO
Definition aflow_aflowrc.h:1119
DEFAULT_APL_ADISP_NPERIODS
#define DEFAULT_APL_ADISP_NPERIODS
Definition aflow_aflowrc.h:646
DEFAULT_CHULL_LATEX_COLOR_BAR
#define DEFAULT_CHULL_LATEX_COLOR_BAR
Definition aflow_aflowrc.h:446
DEFAULT_VASP_POTCAR_SUFFIX
#define DEFAULT_VASP_POTCAR_SUFFIX
Definition aflow_aflowrc.h:210
MPI_STOP_DEFAULT
#define MPI_STOP_DEFAULT
Definition aflow_aflowrc.h:179
AFLOWRC_AFLOW_CORE_TEMPERATURE_HALT
#define AFLOWRC_AFLOW_CORE_TEMPERATURE_HALT
Definition aflow_aflowrc.h:963
AFLOWRC_DEFAULT_AIMS_EXTERNAL_CONTROL
#define AFLOWRC_DEFAULT_AIMS_EXTERNAL_CONTROL
Definition aflow_aflowrc.h:301
AFLOWRC_DEFAULT_AAPL_CUT_SHELL
#define AFLOWRC_DEFAULT_AAPL_CUT_SHELL
Definition aflow_aflowrc.h:742
DEFAULT_CHULL_LATEX_META_LABELS
#define DEFAULT_CHULL_LATEX_META_LABELS
Definition aflow_aflowrc.h:464
AFLOWRC_DEFAULT_CCE_PEROX_CUTOFF
#define AFLOWRC_DEFAULT_CCE_PEROX_CUTOFF
Definition aflow_aflowrc.h:918
AFLOWRC_DEFAULT_CCE_O2_MOLECULE_UPPER_CUTOFF
#define AFLOWRC_DEFAULT_CCE_O2_MOLECULE_UPPER_CUTOFF
Definition aflow_aflowrc.h:922
DEFAULT_CHULL_LATEX_PLOT_OFF_HULL
#define DEFAULT_CHULL_LATEX_PLOT_OFF_HULL
Definition aflow_aflowrc.h:438
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_IVDW_SCHEME
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_IVDW_SCHEME
Definition aflow_aflowrc.h:317
AFLOWRC_DEFAULT_QHA_EOS_DISTORTION_RANGE
#define AFLOWRC_DEFAULT_QHA_EOS_DISTORTION_RANGE
Definition aflow_aflowrc.h:655
AFLOWRC_DEFAULT_AFLOW_AGROUP_JSON
#define AFLOWRC_DEFAULT_AFLOW_AGROUP_JSON
Definition aflow_aflowrc.h:144
DEFAULT_FILE_AFLOWLIB_ENTRY_JSON
#define DEFAULT_FILE_AFLOWLIB_ENTRY_JSON
Definition aflow_aflowrc.h:67
DEFAULT_BANDS_LATTICE
#define DEFAULT_BANDS_LATTICE
Definition aflow_aflowrc.h:236
MPI_OPTIONS_MACHINE002
#define MPI_OPTIONS_MACHINE002
Definition aflow_aflowrc.h:1083
MPI_NCPUS_MPCDF_DRACO
#define MPI_NCPUS_MPCDF_DRACO
Definition aflow_aflowrc.h:1124
AFLOWRC_DEFAULT_AEL_SHEAR_STRAIN_STEP
#define AFLOWRC_DEFAULT_AEL_SHEAR_STRAIN_STEP
Definition aflow_aflowrc.h:798
DEFAULT_QHA_TAYLOR_EXPANSION_ORDER
#define DEFAULT_QHA_TAYLOR_EXPANSION_ORDER
Definition aflow_aflowrc.h:665
AFLOWRC_FILENAME_GLOBAL
#define AFLOWRC_FILENAME_GLOBAL
Definition aflow_aflowrc.h:19
AFLOWRC_DEFAULT_APL_DOSMESH
#define AFLOWRC_DEFAULT_APL_DOSMESH
Definition aflow_aflowrc.h:582
AFLOWRC_DEFAULT_POCC_SITE_TOL
#define AFLOWRC_DEFAULT_POCC_SITE_TOL
Definition aflow_aflowrc.h:495
AFLOWRC_MPI_COMMAND_DUKE_AFLOWLIB
#define AFLOWRC_MPI_COMMAND_DUKE_AFLOWLIB
Definition aflow_aflowrc.h:1010
AFLOWRC_POCC_PHDOSCAR_FILE
#define AFLOWRC_POCC_PHDOSCAR_FILE
Definition aflow_aflowrc.h:529
AFLOWRC_DEFAULT_AFLOW_LIBRARY_DIRECTORIES
#define AFLOWRC_DEFAULT_AFLOW_LIBRARY_DIRECTORIES
Definition aflow_aflowrc.h:365
DEFAULT_AFLOW_PROJECTS_DIRECTORIES
#define DEFAULT_AFLOW_PROJECTS_DIRECTORIES
Definition aflow_aflowrc.h:368
AFLOWRC_DEFAULT_QHA_IMAG_FILE
#define AFLOWRC_DEFAULT_QHA_IMAG_FILE
Definition aflow_aflowrc.h:712
DEFAULT_GNUPLOT_EPS_FONT_ITALICS
#define DEFAULT_GNUPLOT_EPS_FONT_ITALICS
Definition aflow_aflowrc.h:394
AFLOWRC_DEFAULT_AFLOWDATA_WEB_DIRECTORY
#define AFLOWRC_DEFAULT_AFLOWDATA_WEB_DIRECTORY
Definition aflow_aflowrc.h:369
DEFAULT_CHULL_LATEX_LABELS_OFF_HULL
#define DEFAULT_CHULL_LATEX_LABELS_OFF_HULL
Definition aflow_aflowrc.h:466
AFLOWRC_MPI_OPTIONS_MACHINE2
#define AFLOWRC_MPI_OPTIONS_MACHINE2
Definition aflow_aflowrc.h:1179
AFLOWRC_DEFAULT_KSCHEME
#define AFLOWRC_DEFAULT_KSCHEME
Definition aflow_aflowrc.h:237
AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT
#define AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT
Definition aflow_aflowrc.h:389
DEFAULT_BANDS_GRID
#define DEFAULT_BANDS_GRID
Definition aflow_aflowrc.h:234
AFLOWRC_DEFAULT_AAPL_IRRQPTS_FILE
#define AFLOWRC_DEFAULT_AAPL_IRRQPTS_FILE
Definition aflow_aflowrc.h:766
AFLOWRC_DEFAULT_PLATON_P_ANG
#define AFLOWRC_DEFAULT_PLATON_P_ANG
Definition aflow_aflowrc.h:377
MPI_OPTIONS_DUKE_BETA_MPICH
#define MPI_OPTIONS_DUKE_BETA_MPICH
Definition aflow_aflowrc.h:988
DEFAULT_CHULL_LATEX_TERNARY_LABEL_COLOR
#define DEFAULT_CHULL_LATEX_TERNARY_LABEL_COLOR
Definition aflow_aflowrc.h:454
AFLOWRC_DEFAULT_APL_FREQFORMAT
#define AFLOWRC_DEFAULT_APL_FREQFORMAT
Definition aflow_aflowrc.h:570
AFLOWRC_DEFAULT_AFLOW_FROZSL_MODES_OUT
#define AFLOWRC_DEFAULT_AFLOW_FROZSL_MODES_OUT
Definition aflow_aflowrc.h:166
AFLOWRC_DEFAULT_AAPL_RATES_3RD_FILE
#define AFLOWRC_DEFAULT_AAPL_RATES_3RD_FILE
Definition aflow_aflowrc.h:776
MPI_OPTIONS_DUKE_X_X
#define MPI_OPTIONS_DUKE_X_X
Definition aflow_aflowrc.h:1038
AFLOWRC_MPI_OPTIONS_JHU_ROCKFISH
#define AFLOWRC_MPI_OPTIONS_JHU_ROCKFISH
Definition aflow_aflowrc.h:1064
AFLOWRC_DEFAULT_VASP_PREC_ENMAX_MEDIUM
#define AFLOWRC_DEFAULT_VASP_PREC_ENMAX_MEDIUM
Definition aflow_aflowrc.h:273
POCC_ALL_SUPERCELLS_FILE
#define POCC_ALL_SUPERCELLS_FILE
Definition aflow_aflowrc.h:520
AFLOWRC_DEFAULT_AEL_DIRNAME_ARUN
#define AFLOWRC_DEFAULT_AEL_DIRNAME_ARUN
Definition aflow_aflowrc.h:832
AFLOWRC_DEFAULT_QHANP_FILE_PREFIX
#define AFLOWRC_DEFAULT_QHANP_FILE_PREFIX
Definition aflow_aflowrc.h:691
DEFAULT_AAPL_RATES_3RD_FILE
#define DEFAULT_AAPL_RATES_3RD_FILE
Definition aflow_aflowrc.h:777
AFLOWRC_MPI_COMMAND_MACHINE004
#define AFLOWRC_MPI_COMMAND_MACHINE004
Definition aflow_aflowrc.h:1102
DEFAULT_GNUPLOT_GREEK_FONT
#define DEFAULT_GNUPLOT_GREEK_FONT
Definition aflow_aflowrc.h:406
DEFAULT_VASP5_BIN
#define DEFAULT_VASP5_BIN
Definition aflow_aflowrc.h:197
DEFAULT_VASP_EXTERNAL_POSCAR
#define DEFAULT_VASP_EXTERNAL_POSCAR
Definition aflow_aflowrc.h:296
AFLOWRC_DEFAULT_APL_DOSPOINTS
#define AFLOWRC_DEFAULT_APL_DOSPOINTS
Definition aflow_aflowrc.h:584
DEFAULT_VASP_MPI_BIN
#define DEFAULT_VASP_MPI_BIN
Definition aflow_aflowrc.h:195
MPI_BINARY_DIR_MPCDF_DRACO
#define MPI_BINARY_DIR_MPCDF_DRACO
Definition aflow_aflowrc.h:1128
AFLOWRC_DEFAULT_AFLOW_PSEUDOPOTENTIAL_AUID_OUT
#define AFLOWRC_DEFAULT_AFLOW_PSEUDOPOTENTIAL_AUID_OUT
Definition aflow_aflowrc.h:104
AFLOWRC_DEFAULT_AAPL_CUMULATIVEK
#define AFLOWRC_DEFAULT_AAPL_CUMULATIVEK
Definition aflow_aflowrc.h:758
DEFAULT_GNUPLOT_PNG_FONT
#define DEFAULT_GNUPLOT_PNG_FONT
Definition aflow_aflowrc.h:398
DEFAULT_APL_DOSSMEAR
#define DEFAULT_APL_DOSSMEAR
Definition aflow_aflowrc.h:587
DEFAULT_FILE_DATA_ORIG_JSON
#define DEFAULT_FILE_DATA_ORIG_JSON
Definition aflow_aflowrc.h:87
AFLOWRC_MPI_COMMAND_DUKE_X_X
#define AFLOWRC_MPI_COMMAND_DUKE_X_X
Definition aflow_aflowrc.h:1039
AFLOWRC_DEFAULT_XTALFINDER_FILE_MATERIAL
#define AFLOWRC_DEFAULT_XTALFINDER_FILE_MATERIAL
Definition aflow_aflowrc.h:939
DEFAULT_VASP_FORCE_OPTION_ALGO_SCHEME
#define DEFAULT_VASP_FORCE_OPTION_ALGO_SCHEME
Definition aflow_aflowrc.h:314
AFLOWRC_DEFAULT_VASP_PREC_ENMAX_LOW
#define AFLOWRC_DEFAULT_VASP_PREC_ENMAX_LOW
Definition aflow_aflowrc.h:271
MPI_BINARY_DIR_MPCDF_HYDRA
#define MPI_BINARY_DIR_MPCDF_HYDRA
Definition aflow_aflowrc.h:1150
MPI_COMMAND_DUKE_HABANA
#define MPI_COMMAND_DUKE_HABANA
Definition aflow_aflowrc.h:1018
AFLOWRC_MPI_OPTIONS_CMU_EULER
#define AFLOWRC_MPI_OPTIONS_CMU_EULER
Definition aflow_aflowrc.h:1164
DEFAULT_VASP_FORCE_OPTION_IVDW_SCHEME
#define DEFAULT_VASP_FORCE_OPTION_IVDW_SCHEME
Definition aflow_aflowrc.h:318
DEFAULT_CHULL_LATEX_BANNER
#define DEFAULT_CHULL_LATEX_BANNER
Definition aflow_aflowrc.h:430
DEFAULT_VASP_FORCE_OPTION_SIGMA_BANDS
#define DEFAULT_VASP_FORCE_OPTION_SIGMA_BANDS
Definition aflow_aflowrc.h:332
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SYM
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SYM
Definition aflow_aflowrc.h:341
AFLOWRC_MPI_OPTIONS_DUKE_BETA_MPICH
#define AFLOWRC_MPI_OPTIONS_DUKE_BETA_MPICH
Definition aflow_aflowrc.h:987
DEFAULT_CHULL_LATEX_COMPOUNDS_COLUMN
#define DEFAULT_CHULL_LATEX_COMPOUNDS_COLUMN
Definition aflow_aflowrc.h:432
AFLOWRC_DEFAULT_FILE_EDATA_ORIG_JSON
#define AFLOWRC_DEFAULT_FILE_EDATA_ORIG_JSON
Definition aflow_aflowrc.h:80
MPI_OPTIONS_MACHINE003
#define MPI_OPTIONS_MACHINE003
Definition aflow_aflowrc.h:1092
AFLOWRC_DEFAULT_AFLOW_IMMISCIBILITY_OUT
#define AFLOWRC_DEFAULT_AFLOW_IMMISCIBILITY_OUT
Definition aflow_aflowrc.h:158
AFLOWRC_DEFAULT_VASP_POTCAR_SUFFIX
#define AFLOWRC_DEFAULT_VASP_POTCAR_SUFFIX
Definition aflow_aflowrc.h:209
AFLOWRC_DEFAULT_QHA_EOS_MODEL
#define AFLOWRC_DEFAULT_QHA_EOS_MODEL
Definition aflow_aflowrc.h:658
AFLOWRC_DEFAULT_AEL_VASPRUNXML_STRESS
#define AFLOWRC_DEFAULT_AEL_VASPRUNXML_STRESS
Definition aflow_aflowrc.h:814
AFLOWRC_DEFAULT_AGL_SKIP_ARUNS_MAX
#define AFLOWRC_DEFAULT_AGL_SKIP_ARUNS_MAX
Definition aflow_aflowrc.h:845
AFLOWRC_DEFAULT_SCQHA_FILE_PREFIX
#define AFLOWRC_DEFAULT_SCQHA_FILE_PREFIX
Definition aflow_aflowrc.h:693
DEFAULT_POCC_RDF_RMAX
#define DEFAULT_POCC_RDF_RMAX
Definition aflow_aflowrc.h:506
AFLOWRC_DEFAULT_FILE_VOLDISTPARAMS_OUT
#define AFLOWRC_DEFAULT_FILE_VOLDISTPARAMS_OUT
Definition aflow_aflowrc.h:98
AFLOWRC_DEFAULT_CHULL_LATEX_FACET_LINE_DROP_SHADOW
#define AFLOWRC_DEFAULT_CHULL_LATEX_FACET_LINE_DROP_SHADOW
Definition aflow_aflowrc.h:457
DEFAULT_UFF_ENERGY_TOLERANCE
#define DEFAULT_UFF_ENERGY_TOLERANCE
Definition aflow_aflowrc.h:502
MPI_OPTIONS_MPCDF_COBRA
#define MPI_OPTIONS_MPCDF_COBRA
Definition aflow_aflowrc.h:1131
MPI_OPTIONS_CMU_EULER
#define MPI_OPTIONS_CMU_EULER
Definition aflow_aflowrc.h:1165
AFLOWRC_MEMORY_MAX_USAGE_SWAP
#define AFLOWRC_MEMORY_MAX_USAGE_SWAP
Definition aflow_aflowrc.h:979
DEFAULT_AAPL_ISOTOPE_FILE
#define DEFAULT_AAPL_ISOTOPE_FILE
Definition aflow_aflowrc.h:781
MPI_OPTIONS_DUKE_X_OLDCRAY
#define MPI_OPTIONS_DUKE_X_OLDCRAY
Definition aflow_aflowrc.h:1050
AFLOWRC_DEFAULT_VASP_ENMAX_MINIMUM
#define AFLOWRC_DEFAULT_VASP_ENMAX_MINIMUM
Definition aflow_aflowrc.h:281
AFLOWRC_MPI_START_DEFAULT
#define AFLOWRC_MPI_START_DEFAULT
Definition aflow_aflowrc.h:176
DEFAULT_VASP_EXTERNAL_INCAR
#define DEFAULT_VASP_EXTERNAL_INCAR
Definition aflow_aflowrc.h:294
AFLOWRC_DEFAULT_AFLOW_PGROUPK_XTAL_OUT
#define AFLOWRC_DEFAULT_AFLOW_PGROUPK_XTAL_OUT
Definition aflow_aflowrc.h:130
AFLOWRC_DEFAULT_CHULL_PERFORM_OUTLIER_ANALYSIS
#define AFLOWRC_DEFAULT_CHULL_PERFORM_OUTLIER_ANALYSIS
Definition aflow_aflowrc.h:421
AFLOWRC_DEFAULT_UFF_CLUSTER_RADIUS
#define AFLOWRC_DEFAULT_UFF_CLUSTER_RADIUS
Definition aflow_aflowrc.h:503
DEFAULT_QHA_THERMO_FILE
#define DEFAULT_QHA_THERMO_FILE
Definition aflow_aflowrc.h:703
DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_2
#define DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_2
Definition aflow_aflowrc.h:348
AFLOWRC_DEFAULT_FILE_EDATA_RELAX_JSON
#define AFLOWRC_DEFAULT_FILE_EDATA_RELAX_JSON
Definition aflow_aflowrc.h:82
MPI_NCPUS_DEFAULT
#define MPI_NCPUS_DEFAULT
Definition aflow_aflowrc.h:183
AFLOWRC_DEFAULT_AGL_AEL_POISSON_RATIO
#define AFLOWRC_DEFAULT_AGL_AEL_POISSON_RATIO
Definition aflow_aflowrc.h:837
AFLOWRC_DEFAULT_QCA_CV_CUTOFF
#define AFLOWRC_DEFAULT_QCA_CV_CUTOFF
Definition aflow_aflowrc.h:895
DEFAULT_POCC_QHA_AVGTHERMO_FILE
#define DEFAULT_POCC_QHA_AVGTHERMO_FILE
Definition aflow_aflowrc.h:731
AFLOWRC_MPI_COMMAND_DUKE_HABANA
#define AFLOWRC_MPI_COMMAND_DUKE_HABANA
Definition aflow_aflowrc.h:1017
MPI_OPTIONS_DUKE_HABANA
#define MPI_OPTIONS_DUKE_HABANA
Definition aflow_aflowrc.h:1016
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_BADER
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_BADER
Definition aflow_aflowrc.h:349
AFLOWRC_DEFAULT_FILE_AFLOWLIB_ENTRY_OUT
#define AFLOWRC_DEFAULT_FILE_AFLOWLIB_ENTRY_OUT
Definition aflow_aflowrc.h:64
AFLOWRC_DEFAULT_CCE_OX_METHOD
#define AFLOWRC_DEFAULT_CCE_OX_METHOD
Definition aflow_aflowrc.h:912
AFLOWRC_DEFAULT_POCC_WRITE_OUT_ALL_SUPERCELLS
#define AFLOWRC_DEFAULT_POCC_WRITE_OUT_ALL_SUPERCELLS
Definition aflow_aflowrc.h:511
MPI_NCPUS_MPCDF_EOS
#define MPI_NCPUS_MPCDF_EOS
Definition aflow_aflowrc.h:1113
MPI_COMMAND_MACHINE2
#define MPI_COMMAND_MACHINE2
Definition aflow_aflowrc.h:1182
AFLOWRC_DEFAULT_VASP_PREC_EDIFFG
#define AFLOWRC_DEFAULT_VASP_PREC_EDIFFG
Definition aflow_aflowrc.h:287
DEFAULT_XTALFINDER_SAFE_ATOM_MATCH_SCALING
#define DEFAULT_XTALFINDER_SAFE_ATOM_MATCH_SCALING
Definition aflow_aflowrc.h:937
AFLOWRC_AFLOW_CORE_TEMPERATURE_BEEP
#define AFLOWRC_AFLOW_CORE_TEMPERATURE_BEEP
Definition aflow_aflowrc.h:961
DEFAULT_APL_DC
#define DEFAULT_APL_DC
Definition aflow_aflowrc.h:573
AFLOWRC_DEFAULT_AFLOW_AGROUP_OUT
#define AFLOWRC_DEFAULT_AFLOW_AGROUP_OUT
Definition aflow_aflowrc.h:142
DEFAULT_APL_OUT_FILE
#define DEFAULT_APL_OUT_FILE
Definition aflow_aflowrc.h:603
DEFAULT_VASP_PREC_ENMAX_ACCURATE
#define DEFAULT_VASP_PREC_ENMAX_ACCURATE
Definition aflow_aflowrc.h:280
AFLOWRC_POCC_UNIQUE_SUPERCELLS_FILE
#define AFLOWRC_POCC_UNIQUE_SUPERCELLS_FILE
Definition aflow_aflowrc.h:521
AFLOWRC_MPI_BINARY_DIR_FULTON_MARYLOU
#define AFLOWRC_MPI_BINARY_DIR_FULTON_MARYLOU
Definition aflow_aflowrc.h:1160
AFLOWRC_DEFAULT_APL_ADISP_NPERIODS
#define AFLOWRC_DEFAULT_APL_ADISP_NPERIODS
Definition aflow_aflowrc.h:645
AFLOWRC_DEFAULT_CCE_OX_TOL
#define AFLOWRC_DEFAULT_CCE_OX_TOL
Definition aflow_aflowrc.h:916
AFLOWRC_DEFAULT_FILE_EDATA_ORIG_OUT
#define AFLOWRC_DEFAULT_FILE_EDATA_ORIG_OUT
Definition aflow_aflowrc.h:68
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_WAVECAR
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_WAVECAR
Definition aflow_aflowrc.h:357
AFLOWRC_DEFAULT_FILE_DATA_ORIG_JSON
#define AFLOWRC_DEFAULT_FILE_DATA_ORIG_JSON
Definition aflow_aflowrc.h:86
DEFAULT_CHULL_COUNT_THRESHOLD_BINARIES
#define DEFAULT_CHULL_COUNT_THRESHOLD_BINARIES
Definition aflow_aflowrc.h:420
AFLOWRC_DEFAULT_QHA_IGNORE_IMAGINARY
#define AFLOWRC_DEFAULT_QHA_IGNORE_IMAGINARY
Definition aflow_aflowrc.h:678
AFLOWRC_DEFAULT_AGL_FIT_TYPE
#define AFLOWRC_DEFAULT_AGL_FIT_TYPE
Definition aflow_aflowrc.h:863
DEFAULT_AAPL_CUT_RAD
#define DEFAULT_AAPL_CUT_RAD
Definition aflow_aflowrc.h:741
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SPIN
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SPIN
Definition aflow_aflowrc.h:343
AFLOWRC_DEFAULT_APL_DMAG
#define AFLOWRC_DEFAULT_APL_DMAG
Definition aflow_aflowrc.h:548
AFLOWRC_DEFAULT_APL_RELAX
#define AFLOWRC_DEFAULT_APL_RELAX
Definition aflow_aflowrc.h:558
AFLOWRC_DEFAULT_QHA_PDIS_T
#define AFLOWRC_DEFAULT_QHA_PDIS_T
Definition aflow_aflowrc.h:673
AFLOWRC_DEFAULT_APL_OUT_FILE
#define AFLOWRC_DEFAULT_APL_OUT_FILE
Definition aflow_aflowrc.h:602
DEFAULT_VASP_EXTERNAL_KPOINTS
#define DEFAULT_VASP_EXTERNAL_KPOINTS
Definition aflow_aflowrc.h:300
AFLOWRC_DEFAULT_DOS_SCALE
#define AFLOWRC_DEFAULT_DOS_SCALE
Definition aflow_aflowrc.h:267
AFLOWRC_MPI_COMMAND_DUKE_BETA_OPENMPI
#define AFLOWRC_MPI_COMMAND_DUKE_BETA_OPENMPI
Definition aflow_aflowrc.h:996
AFLOWRC_MPI_OPTIONS_DUKE_X_SMB
#define AFLOWRC_MPI_OPTIONS_DUKE_X_SMB
Definition aflow_aflowrc.h:1055
AFLOWRC_DEFAULT_APL_DYNMAT_FILE
#define AFLOWRC_DEFAULT_APL_DYNMAT_FILE
Definition aflow_aflowrc.h:612
DEFAULT_POCC_SITE_TOL
#define DEFAULT_POCC_SITE_TOL
Definition aflow_aflowrc.h:496
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SIGMA_BANDS
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SIGMA_BANDS
Definition aflow_aflowrc.h:331
AFLOWRC_DEFAULT_ENTRY_LOADER_AFLUX_PATH
#define AFLOWRC_DEFAULT_ENTRY_LOADER_AFLUX_PATH
Definition aflow_aflowrc.h:39
AFLOWRC_POCC_ALL_HNF_MATRICES_FILE
#define AFLOWRC_POCC_ALL_HNF_MATRICES_FILE
Definition aflow_aflowrc.h:523
AFLOWRC_MPI_COMMAND_MPCDF_HYDRA
#define AFLOWRC_MPI_COMMAND_MPCDF_HYDRA
Definition aflow_aflowrc.h:1143
AFLOWRC_MPI_BINARY_DIR_DUKE_QRATS_MPICH
#define AFLOWRC_MPI_BINARY_DIR_DUKE_QRATS_MPICH
Definition aflow_aflowrc.h:1026
AFLOWRC_DEFAULT_APL_ENGINE
#define AFLOWRC_DEFAULT_APL_ENGINE
Definition aflow_aflowrc.h:538
DEFAULT_DOS_SCALE
#define DEFAULT_DOS_SCALE
Definition aflow_aflowrc.h:268
AFLOWRC_POCC_FILE_PREFIX
#define AFLOWRC_POCC_FILE_PREFIX
Definition aflow_aflowrc.h:513
AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT_BOLD_ITALICS
#define AFLOWRC_DEFAULT_GNUPLOT_PNG_FONT_BOLD_ITALICS
Definition aflow_aflowrc.h:403
DEFAULT_KPPRA_DIELECTRIC
#define DEFAULT_KPPRA_DIELECTRIC
Definition aflow_aflowrc.h:246
DEFAULT_GNUPLOT_PNG_FONT_BOLD
#define DEFAULT_GNUPLOT_PNG_FONT_BOLD
Definition aflow_aflowrc.h:400
AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_GGA
#define AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_GGA
Definition aflow_aflowrc.h:223
MAX_VASP_NELM
#define MAX_VASP_NELM
Definition aflow_aflowrc.h:338
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_PREC_SCHEME
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_PREC_SCHEME
Definition aflow_aflowrc.h:311
DEFAULT_FILE_EDATA_RELAX_JSON
#define DEFAULT_FILE_EDATA_RELAX_JSON
Definition aflow_aflowrc.h:83
AFLOWRC_DEFAULT_AEL_ORIGIN_STRAIN_CALC
#define AFLOWRC_DEFAULT_AEL_ORIGIN_STRAIN_CALC
Definition aflow_aflowrc.h:800
DEFAULT_APL_HIBERNATE
#define DEFAULT_APL_HIBERNATE
Definition aflow_aflowrc.h:541
AFLOWRC_DEFAULT_VASP_PREC_ENMAX_ACCURATE
#define AFLOWRC_DEFAULT_VASP_PREC_ENMAX_ACCURATE
Definition aflow_aflowrc.h:279
DEFAULT_AFLOW_QMVASP_OUT
#define DEFAULT_AFLOW_QMVASP_OUT
Definition aflow_aflowrc.h:155
MPI_OPTIONS_JHU_ROCKFISH
#define MPI_OPTIONS_JHU_ROCKFISH
Definition aflow_aflowrc.h:1065
AFLOWRC_MPI_BINARY_DIR_DUKE_BETA_OPENMPI
#define AFLOWRC_MPI_BINARY_DIR_DUKE_BETA_OPENMPI
Definition aflow_aflowrc.h:998
AFLOWRC_DEFAULT_GFA_FORMATION_ENTHALPY_CUTOFF
#define AFLOWRC_DEFAULT_GFA_FORMATION_ENTHALPY_CUTOFF
Definition aflow_aflowrc.h:481
AFLOWRC_DEFAULT_AFLOW_IATOMS_JSON
#define AFLOWRC_DEFAULT_AFLOW_IATOMS_JSON
Definition aflow_aflowrc.h:148
AFLOWRC_DEFAULT_FILE_DATA_BANDS_JSON
#define AFLOWRC_DEFAULT_FILE_DATA_BANDS_JSON
Definition aflow_aflowrc.h:90
AFLOWRC_MAX_VASP_NELM
#define AFLOWRC_MAX_VASP_NELM
Definition aflow_aflowrc.h:337
POCC_PHDOSCAR_FILE
#define POCC_PHDOSCAR_FILE
Definition aflow_aflowrc.h:530
MPI_HYPERTHREADING_MPCDF_DRACO
#define MPI_HYPERTHREADING_MPCDF_DRACO
Definition aflow_aflowrc.h:1126
AFLOWRC_DEFAULT_QHA_GP_DISTORTION
#define AFLOWRC_DEFAULT_QHA_GP_DISTORTION
Definition aflow_aflowrc.h:661
AFLOWRC_DEFAULT_PLATON_P_D3
#define AFLOWRC_DEFAULT_PLATON_P_D3
Definition aflow_aflowrc.h:383
AFLOWRC_DEFAULT_AGL_POISSON_RATIO
#define AFLOWRC_DEFAULT_AGL_POISSON_RATIO
Definition aflow_aflowrc.h:857
AFLOWRC_MPI_NCPUS_DEFAULT
#define AFLOWRC_MPI_NCPUS_DEFAULT
Definition aflow_aflowrc.h:182
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_RELAX_COUNT
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_RELAX_COUNT
Definition aflow_aflowrc.h:309
AFLOWRC_DEFAULT_APL_HSKPTS_FILE
#define AFLOWRC_DEFAULT_APL_HSKPTS_FILE
Definition aflow_aflowrc.h:619
AFLOWRC_MPI_BINARY_DIR_DUKE_X_SMB
#define AFLOWRC_MPI_BINARY_DIR_DUKE_X_SMB
Definition aflow_aflowrc.h:1059
DEFAULT_DOS_EMAX
#define DEFAULT_DOS_EMAX
Definition aflow_aflowrc.h:266
AFLOWRC_DEFAULT_APL_DOSMETHOD
#define AFLOWRC_DEFAULT_APL_DOSMETHOD
Definition aflow_aflowrc.h:580
AFLOWRC_MPI_NCPUS_MPCDF_EOS
#define AFLOWRC_MPI_NCPUS_MPCDF_EOS
Definition aflow_aflowrc.h:1112
DEFAULT_GNUPLOT_GREEK_FONT_ITALICS
#define DEFAULT_GNUPLOT_GREEK_FONT_ITALICS
Definition aflow_aflowrc.h:410
AFLOWRC_DEFAULT_APL_DOS
#define AFLOWRC_DEFAULT_APL_DOS
Definition aflow_aflowrc.h:578
AFLOWRC_MPI_COMMAND_DUKE_BETA_MPICH
#define AFLOWRC_MPI_COMMAND_DUKE_BETA_MPICH
Definition aflow_aflowrc.h:989
DEFAULT_QHA_GP_AVG_FILE
#define DEFAULT_QHA_GP_AVG_FILE
Definition aflow_aflowrc.h:701
AFLOWRC_DEFAULT_CHULL_ALLOWED_DFT_TYPES
#define AFLOWRC_DEFAULT_CHULL_ALLOWED_DFT_TYPES
Definition aflow_aflowrc.h:415
DEFAULT_APL_PDOS_FILE
#define DEFAULT_APL_PDOS_FILE
Definition aflow_aflowrc.h:607
AFLOWRC_DEFAULT_CHULL_ALLOW_ALL_FORMATION_ENERGIES
#define AFLOWRC_DEFAULT_CHULL_ALLOW_ALL_FORMATION_ENERGIES
Definition aflow_aflowrc.h:417
AFLOWRC_DEFAULT_QHA_KPOINTS_FILE
#define AFLOWRC_DEFAULT_QHA_KPOINTS_FILE
Definition aflow_aflowrc.h:724
DEFAULT_VASP5_MPI_BIN
#define DEFAULT_VASP5_MPI_BIN
Definition aflow_aflowrc.h:199
AFLOWRC_DEFAULT_AEL_PRECACC_ALGONORM
#define AFLOWRC_DEFAULT_AEL_PRECACC_ALGONORM
Definition aflow_aflowrc.h:812
AFLOWRC_DEFAULT_QHA_FVT_FILE
#define AFLOWRC_DEFAULT_QHA_FVT_FILE
Definition aflow_aflowrc.h:706
DEFAULT_AFLOW_END_OUT
#define DEFAULT_AFLOW_END_OUT
Definition aflow_aflowrc.h:171
AFLOWRC_DEFAULT_AAPL_ISOTOPE
#define AFLOWRC_DEFAULT_AAPL_ISOTOPE
Definition aflow_aflowrc.h:754
AFLOWRC_DEFAULT_VASP_GAMMA_BIN
#define AFLOWRC_DEFAULT_VASP_GAMMA_BIN
Definition aflow_aflowrc.h:188
AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_UNSTABLE
#define AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_UNSTABLE
Definition aflow_aflowrc.h:439
DEFAULT_APL_DISPLACEMENTS
#define DEFAULT_APL_DISPLACEMENTS
Definition aflow_aflowrc.h:593
AFLOWRC_DEFAULT_FILE_EDATA_RELAX_OUT
#define AFLOWRC_DEFAULT_FILE_EDATA_RELAX_OUT
Definition aflow_aflowrc.h:70
AFLOWRC_MPI_HYPERTHREADING_MPCDF_DRACO
#define AFLOWRC_MPI_HYPERTHREADING_MPCDF_DRACO
Definition aflow_aflowrc.h:1125
DEFAULT_VASP_FORCE_OPTION_ISMEAR_BANDS_SCHEME
#define DEFAULT_VASP_FORCE_OPTION_ISMEAR_BANDS_SCHEME
Definition aflow_aflowrc.h:326
DEFAULT_VASP_OUT
#define DEFAULT_VASP_OUT
Definition aflow_aflowrc.h:292
MPI_BINARY_DIR_DUKE_HABANA
#define MPI_BINARY_DIR_DUKE_HABANA
Definition aflow_aflowrc.h:1020
AFLOWRC_FILE_VASP_MONITOR
#define AFLOWRC_FILE_VASP_MONITOR
Definition aflow_aflowrc.h:981
AFLOWRC_DEFAULT_AAPL_BTE
#define AFLOWRC_DEFAULT_AAPL_BTE
Definition aflow_aflowrc.h:736
DEFAULT_GNUPLOT_EPS_FONT_BOLD_ITALICS
#define DEFAULT_GNUPLOT_EPS_FONT_BOLD_ITALICS
Definition aflow_aflowrc.h:396
DEFAULT_FILE_EDATA_ORIG_OUT
#define DEFAULT_FILE_EDATA_ORIG_OUT
Definition aflow_aflowrc.h:69
AFLOWRC_DEFAULT_AGL_DIRNAME_ARUN
#define AFLOWRC_DEFAULT_AGL_DIRNAME_ARUN
Definition aflow_aflowrc.h:881
AFLOWRC_DEFAULT_QCA_AFLOW_MAX_NUM_ATOMS
#define AFLOWRC_DEFAULT_QCA_AFLOW_MAX_NUM_ATOMS
Definition aflow_aflowrc.h:893
AFLOWRC_SECONDS_SLEEP_VASP_MONITOR
#define AFLOWRC_SECONDS_SLEEP_VASP_MONITOR
Definition aflow_aflowrc.h:971
AFLOWRC_DEFAULT_UFF_BONDING_DISTANCE
#define AFLOWRC_DEFAULT_UFF_BONDING_DISTANCE
Definition aflow_aflowrc.h:499
AFLOWRC_DEFAULT_APL_ZEROSTATE
#define AFLOWRC_DEFAULT_APL_ZEROSTATE
Definition aflow_aflowrc.h:562
AFLOWRC_MPI_COMMAND_MACHINE001
#define AFLOWRC_MPI_COMMAND_MACHINE001
Definition aflow_aflowrc.h:1075
AFLOW_CORE_TEMPERATURE_HALT
#define AFLOW_CORE_TEMPERATURE_HALT
Definition aflow_aflowrc.h:964
MPI_COMMAND_DUKE_X_SMB
#define MPI_COMMAND_DUKE_X_SMB
Definition aflow_aflowrc.h:1058
AFLOWRC_DEFAULT_XTALFINDER_FILE_STRUCTURE
#define AFLOWRC_DEFAULT_XTALFINDER_FILE_STRUCTURE
Definition aflow_aflowrc.h:941
AFLOWRC_DEFAULT_QHA_RELAX_IONS_CELL
#define AFLOWRC_DEFAULT_QHA_RELAX_IONS_CELL
Definition aflow_aflowrc.h:681
AFLOWRC_DEFAULT_AFLOW_DB_STALE_THRESHOLD
#define AFLOWRC_DEFAULT_AFLOW_DB_STALE_THRESHOLD
Definition aflow_aflowrc.h:59
MPI_COMMAND_DUKE_BETA_MPICH
#define MPI_COMMAND_DUKE_BETA_MPICH
Definition aflow_aflowrc.h:990
AFLOWRC_DEFAULT_AGL_CHECK_EV_CONCAVITY
#define AFLOWRC_DEFAULT_AGL_CHECK_EV_CONCAVITY
Definition aflow_aflowrc.h:865
AFLOWRC_MPI_BINARY_DIR_DUKE_HABANA
#define AFLOWRC_MPI_BINARY_DIR_DUKE_HABANA
Definition aflow_aflowrc.h:1019
DEFAULT_PHONONS_KSCHEME
#define DEFAULT_PHONONS_KSCHEME
Definition aflow_aflowrc.h:260
DEFAULT_VASP_FORCE_OPTION_RELAX_COUNT
#define DEFAULT_VASP_FORCE_OPTION_RELAX_COUNT
Definition aflow_aflowrc.h:310
SECONDS_SLEEP_VASP_MONITOR
#define SECONDS_SLEEP_VASP_MONITOR
Definition aflow_aflowrc.h:972
AFLOWRC_DEFAULT_AEL_VASPSYM
#define AFLOWRC_DEFAULT_AEL_VASPSYM
Definition aflow_aflowrc.h:810
DEFAULT_AFLOW_ERVASP_OUT
#define DEFAULT_AFLOW_ERVASP_OUT
Definition aflow_aflowrc.h:157
AFLOWRC_DEFAULT_AFLOW_PRESCRIPT_COMMAND
#define AFLOWRC_DEFAULT_AFLOW_PRESCRIPT_COMMAND
Definition aflow_aflowrc.h:108
DEFAULT_APL_HARMIFC_FILE
#define DEFAULT_APL_HARMIFC_FILE
Definition aflow_aflowrc.h:615
DEFAULT_VASP_POTCAR_DIR_POT_GGA
#define DEFAULT_VASP_POTCAR_DIR_POT_GGA
Definition aflow_aflowrc.h:218
MPI_COMMAND_DUKE_MATERIALS
#define MPI_COMMAND_DUKE_MATERIALS
Definition aflow_aflowrc.h:1004
AFLOWRC_DEFAULT_AFLOW_PGROUPK_PATTERSON_OUT
#define AFLOWRC_DEFAULT_AFLOW_PGROUPK_PATTERSON_OUT
Definition aflow_aflowrc.h:122
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_2
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_SPIN_REMOVE_RELAX_2
Definition aflow_aflowrc.h:347
DEFAULT_APL_DOSPOINTS
#define DEFAULT_APL_DOSPOINTS
Definition aflow_aflowrc.h:585
AFLOWRC_DEFAULT_QHA_SOMMERFELD_EXPANSION
#define AFLOWRC_DEFAULT_QHA_SOMMERFELD_EXPANSION
Definition aflow_aflowrc.h:670
AFLOWRC_DEFAULT_CHULL_PNG_RESOLUTION
#define AFLOWRC_DEFAULT_CHULL_PNG_RESOLUTION
Definition aflow_aflowrc.h:477
AFLOWRC_MPI_HYPERTHREADING_MPCDF_EOS
#define AFLOWRC_MPI_HYPERTHREADING_MPCDF_EOS
Definition aflow_aflowrc.h:1114
AFLOWRC_DEFAULT_AAPL_TCT
#define AFLOWRC_DEFAULT_AAPL_TCT
Definition aflow_aflowrc.h:746
MPI_OPTIONS_DUKE_QRATS_MPICH
#define MPI_OPTIONS_DUKE_QRATS_MPICH
Definition aflow_aflowrc.h:1023
AFLOWRC_DEFAULT_CCE_O2_MOLECULE_LOWER_CUTOFF
#define AFLOWRC_DEFAULT_CCE_O2_MOLECULE_LOWER_CUTOFF
Definition aflow_aflowrc.h:924
AFLOWRC_DEFAULT_CHULL_LATEX_COLOR_GRADIENT
#define AFLOWRC_DEFAULT_CHULL_LATEX_COLOR_GRADIENT
Definition aflow_aflowrc.h:449
AFLOWRC_MPI_COMMAND_MPCDF_COBRA
#define AFLOWRC_MPI_COMMAND_MPCDF_COBRA
Definition aflow_aflowrc.h:1132
MPI_START_DEFAULT
#define MPI_START_DEFAULT
Definition aflow_aflowrc.h:177
AFLOWRC_MPI_OPTIONS_MPCDF_EOS
#define AFLOWRC_MPI_OPTIONS_MPCDF_EOS
Definition aflow_aflowrc.h:1108
AFLOWRC_DEFAULT_AGL_CHECK_EV_MIN
#define AFLOWRC_DEFAULT_AGL_CHECK_EV_MIN
Definition aflow_aflowrc.h:867
DEFAULT_AFLOW_PRESCRIPT_OUT
#define DEFAULT_AFLOW_PRESCRIPT_OUT
Definition aflow_aflowrc.h:107
DEFAULT_UNARY_BANDS_GRID
#define DEFAULT_UNARY_BANDS_GRID
Definition aflow_aflowrc.h:252
AFLOWRC_DEFAULT_ENTRY_LOADER_AFLUX_SERVER
#define AFLOWRC_DEFAULT_ENTRY_LOADER_AFLUX_SERVER
Definition aflow_aflowrc.h:37
AFLOWRC_DEFAULT_AAPL_MIXING_COEFFICIENT
#define AFLOWRC_DEFAULT_AAPL_MIXING_COEFFICIENT
Definition aflow_aflowrc.h:752
DEFAULT_VASP_FORCE_OPTION_ELF
#define DEFAULT_VASP_FORCE_OPTION_ELF
Definition aflow_aflowrc.h:354
MPI_NCPUS_MAX
#define MPI_NCPUS_MAX
Definition aflow_aflowrc.h:185
AFLOWRC_DEFAULT_CHULL_LATEX_REVERSE_AXIS
#define AFLOWRC_DEFAULT_CHULL_LATEX_REVERSE_AXIS
Definition aflow_aflowrc.h:455
MPI_COMMAND_DEFAULT
#define MPI_COMMAND_DEFAULT
Definition aflow_aflowrc.h:181
AFLOWRC_DEFAULT_APL_DISPLACEMENTS
#define AFLOWRC_DEFAULT_APL_DISPLACEMENTS
Definition aflow_aflowrc.h:592
DEFAULT_AFLOW_LIBRARY_DIRECTORIES
#define DEFAULT_AFLOW_LIBRARY_DIRECTORIES
Definition aflow_aflowrc.h:366
AFLOWRC_DEFAULT_VASP_POTCAR_DIRECTORIES
#define AFLOWRC_DEFAULT_VASP_POTCAR_DIRECTORIES
Definition aflow_aflowrc.h:205
DEFAULT_QHA_IMAG_FILE
#define DEFAULT_QHA_IMAG_FILE
Definition aflow_aflowrc.h:713
AFLOWRC_DEFAULT_APL_GVEL
#define AFLOWRC_DEFAULT_APL_GVEL
Definition aflow_aflowrc.h:596
DEFAULT_PLATON_P_EQUAL
#define DEFAULT_PLATON_P_EQUAL
Definition aflow_aflowrc.h:374
AFLOWRC_DEFAULT_AEL_NIND_STRAIN_DIRS
#define AFLOWRC_DEFAULT_AEL_NIND_STRAIN_DIRS
Definition aflow_aflowrc.h:808
AFLOWRC_DEFAULT_ENTRY_LOADER_FS_PATH
#define AFLOWRC_DEFAULT_ENTRY_LOADER_FS_PATH
Definition aflow_aflowrc.h:45
AFLOWRC_DEFAULT_POCC_QHA_AVGTHERMO_FILE
#define AFLOWRC_DEFAULT_POCC_QHA_AVGTHERMO_FILE
Definition aflow_aflowrc.h:730
DEFAULT_AFLOW_FROZSL_EIGEN_OUT
#define DEFAULT_AFLOW_FROZSL_EIGEN_OUT
Definition aflow_aflowrc.h:169
DEFAULT_VASP_FORCE_OPTION_PREC_SCHEME
#define DEFAULT_VASP_FORCE_OPTION_PREC_SCHEME
Definition aflow_aflowrc.h:312
AFLOWRC_MPI_OPTIONS_DUKE_BETA_OPENMPI
#define AFLOWRC_MPI_OPTIONS_DUKE_BETA_OPENMPI
Definition aflow_aflowrc.h:994
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ISMEAR_BANDS_SCHEME
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ISMEAR_BANDS_SCHEME
Definition aflow_aflowrc.h:325
DEFAULT_VASP_PREC_EDIFFG
#define DEFAULT_VASP_PREC_EDIFFG
Definition aflow_aflowrc.h:288
AFLOWRC_DEFAULT_APL_POLAR
#define AFLOWRC_DEFAULT_APL_POLAR
Definition aflow_aflowrc.h:546
MPI_HYPERTHREADING_MPCDF_HYDRA
#define MPI_HYPERTHREADING_MPCDF_HYDRA
Definition aflow_aflowrc.h:1148
DEFAULT_GFA_FORMATION_ENTHALPY_CUTOFF
#define DEFAULT_GFA_FORMATION_ENTHALPY_CUTOFF
Definition aflow_aflowrc.h:482
AFLOWRC_DEFAULT_FILE_SPACEGROUP2_OUT
#define AFLOWRC_DEFAULT_FILE_SPACEGROUP2_OUT
Definition aflow_aflowrc.h:96
AFLOWRC_DEFAULT_AFLOW_PGROUPK_XTAL_JSON
#define AFLOWRC_DEFAULT_AFLOW_PGROUPK_XTAL_JSON
Definition aflow_aflowrc.h:132
DEFAULT_APL_USE_LEPSILON
#define DEFAULT_APL_USE_LEPSILON
Definition aflow_aflowrc.h:567
AFLOWRC_DEFAULT_VASP_SPIN_REMOVE_CUTOFF
#define AFLOWRC_DEFAULT_VASP_SPIN_REMOVE_CUTOFF
Definition aflow_aflowrc.h:283
AFLOWRC_MPI_OPTIONS_MPCDF_COBRA
#define AFLOWRC_MPI_OPTIONS_MPCDF_COBRA
Definition aflow_aflowrc.h:1130
AFLOWRC_MPI_BINARY_DIR_MACHINE1
#define AFLOWRC_MPI_BINARY_DIR_MACHINE1
Definition aflow_aflowrc.h:1176
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ALGO_SCHEME
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_ALGO_SCHEME
Definition aflow_aflowrc.h:313
DEFAULT_APL_DINEQUIV_ONLY
#define DEFAULT_APL_DINEQUIV_ONLY
Definition aflow_aflowrc.h:555
AFLOWRC_DEFAULT_TMPFS_DIRECTORIES
#define AFLOWRC_DEFAULT_TMPFS_DIRECTORIES
Definition aflow_aflowrc.h:29
AFLOWRC_DEFAULT_VASP_FORCE_OPTION_TYPE_SCHEME
#define AFLOWRC_DEFAULT_VASP_FORCE_OPTION_TYPE_SCHEME
Definition aflow_aflowrc.h:319
AFLOWRC_AFLOWRC
#define AFLOWRC_AFLOWRC
Definition aflow_aflowrc.h:22
MPI_NCPUS_MPCDF_HYDRA
#define MPI_NCPUS_MPCDF_HYDRA
Definition aflow_aflowrc.h:1146
DEFAULT_APL_GVEL
#define DEFAULT_APL_GVEL
Definition aflow_aflowrc.h:597
AFLOWRC_DEFAULT_PLATON_P_D2
#define AFLOWRC_DEFAULT_PLATON_P_D2
Definition aflow_aflowrc.h:381
DEFAULT_VASP_SPIN_REMOVE_CUTOFF
#define DEFAULT_VASP_SPIN_REMOVE_CUTOFF
Definition aflow_aflowrc.h:284
MPI_BINARY_DIR_MACHINE004
#define MPI_BINARY_DIR_MACHINE004
Definition aflow_aflowrc.h:1105
AFLOWRC_MPI_OPTIONS_DUKE_HABANA
#define AFLOWRC_MPI_OPTIONS_DUKE_HABANA
Definition aflow_aflowrc.h:1015
DEFAULT_CHULL_PERFORM_OUTLIER_ANALYSIS
#define DEFAULT_CHULL_PERFORM_OUTLIER_ANALYSIS
Definition aflow_aflowrc.h:422
AFLOWRC_DEFAULT_APL_GVEL_FILE
#define AFLOWRC_DEFAULT_APL_GVEL_FILE
Definition aflow_aflowrc.h:623
AFLOWRC_DEFAULT_QHA_MODE
#define AFLOWRC_DEFAULT_QHA_MODE
Definition aflow_aflowrc.h:651
AFLOWRC_DEFAULT_POCC_RDF_NBINS
#define AFLOWRC_DEFAULT_POCC_RDF_NBINS
Definition aflow_aflowrc.h:507
AFLOWRC_DEFAULT_XTALFINDER_MISFIT_FAMILY
#define AFLOWRC_DEFAULT_XTALFINDER_MISFIT_FAMILY
Definition aflow_aflowrc.h:931
DEFAULT_APL_STATE_FILE
#define DEFAULT_APL_STATE_FILE
Definition aflow_aflowrc.h:636
DEFAULT_POCC_WRITE_OUT_ALL_SUPERCELLS
#define DEFAULT_POCC_WRITE_OUT_ALL_SUPERCELLS
Definition aflow_aflowrc.h:512
DEFAULT_AAPL_BTE
#define DEFAULT_AAPL_BTE
Definition aflow_aflowrc.h:737
DEFAULT_APL_ENGINE
#define DEFAULT_APL_ENGINE
Definition aflow_aflowrc.h:539
AFLOWRC_MPI_BINARY_DIR_DUKE_X_OLDCRAY
#define AFLOWRC_MPI_BINARY_DIR_DUKE_X_OLDCRAY
Definition aflow_aflowrc.h:1053
AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE_KIN
#define AFLOWRC_DEFAULT_VASP_POTCAR_DIR_POTPAW_PBE_KIN
Definition aflow_aflowrc.h:229
MPI_OPTIONS_MPCDF_EOS
#define MPI_OPTIONS_MPCDF_EOS
Definition aflow_aflowrc.h:1109
AFLOWRC_DEFAULT_APL_DCPOINTS
#define AFLOWRC_DEFAULT_APL_DCPOINTS
Definition aflow_aflowrc.h:576
DEFAULT_CHULL_LATEX_PLOT_UNARIES
#define DEFAULT_CHULL_LATEX_PLOT_UNARIES
Definition aflow_aflowrc.h:436
AFLOWRC_DEFAULT_KPPRA_STATIC
#define AFLOWRC_DEFAULT_KPPRA_STATIC
Definition aflow_aflowrc.h:241
AFLOWRC_DEFAULT_APL_PHPOSCAR_FILE
#define AFLOWRC_DEFAULT_APL_PHPOSCAR_FILE
Definition aflow_aflowrc.h:628
AFLOWRC_DEFAULT_VASP_MPI_BIN
#define AFLOWRC_DEFAULT_VASP_MPI_BIN
Definition aflow_aflowrc.h:194
DEFAULT_KPPRA_STATIC
#define DEFAULT_KPPRA_STATIC
Definition aflow_aflowrc.h:242
AFLOWRC_DEFAULT_FILE_TIME_OUT
#define AFLOWRC_DEFAULT_FILE_TIME_OUT
Definition aflow_aflowrc.h:92
AFLOWRC_DEFAULT_AGL_NSTRUCTURES
#define AFLOWRC_DEFAULT_AGL_NSTRUCTURES
Definition aflow_aflowrc.h:839
AFLOWRC_DEFAULT_POCC_STOICH_TOL
#define AFLOWRC_DEFAULT_POCC_STOICH_TOL
Definition aflow_aflowrc.h:497
DEFAULT_KZIP_BIN
#define DEFAULT_KZIP_BIN
Definition aflow_aflowrc.h:26
AFLOWRC_DEFAULT_KPPRA_DIELECTRIC
#define AFLOWRC_DEFAULT_KPPRA_DIELECTRIC
Definition aflow_aflowrc.h:245
AFLOWRC_DEFAULT_APL_PHEIGENVAL_FILE
#define AFLOWRC_DEFAULT_APL_PHEIGENVAL_FILE
Definition aflow_aflowrc.h:632
MPI_COMMAND_MACHINE002
#define MPI_COMMAND_MACHINE002
Definition aflow_aflowrc.h:1085
AFLOWRC_DEFAULT_AGL_WRITE_GIBBS_INPUT
#define AFLOWRC_DEFAULT_AGL_WRITE_GIBBS_INPUT
Definition aflow_aflowrc.h:883
AFLOWRC_MPI_COMMAND_MACHINE1
#define AFLOWRC_MPI_COMMAND_MACHINE1
Definition aflow_aflowrc.h:1174
AFLOWRC_DEFAULT_POCC_EXCLUDE_UNSTABLE
#define AFLOWRC_DEFAULT_POCC_EXCLUDE_UNSTABLE
Definition aflow_aflowrc.h:493
AFLOWRC_DEFAULT_APL_PDIS_FILE
#define AFLOWRC_DEFAULT_APL_PDIS_FILE
Definition aflow_aflowrc.h:604
MPI_HYPERTHREADING_MPCDF_COBRA
#define MPI_HYPERTHREADING_MPCDF_COBRA
Definition aflow_aflowrc.h:1137
DEFAULT_CHULL_LATEX_COLOR_GRADIENT
#define DEFAULT_CHULL_LATEX_COLOR_GRADIENT
Definition aflow_aflowrc.h:450
AFLOWRC_DEFAULT_CHULL_LATEX_COLOR_BAR
#define AFLOWRC_DEFAULT_CHULL_LATEX_COLOR_BAR
Definition aflow_aflowrc.h:445
AFLOWRC_MPI_BINARY_DIR_CMU_EULER
#define AFLOWRC_MPI_BINARY_DIR_CMU_EULER
Definition aflow_aflowrc.h:1168
AFLOWRC_DEFAULT_UNARY_BANDS_GRID
#define AFLOWRC_DEFAULT_UNARY_BANDS_GRID
Definition aflow_aflowrc.h:251
AFLOWRC_INTEL_COMPILER_PATHS
#define AFLOWRC_INTEL_COMPILER_PATHS
Definition aflow_aflowrc.h:983
DEFAULT_POCC_STRUCTURE_GENERATION_ALGO
#define DEFAULT_POCC_STRUCTURE_GENERATION_ALGO
Definition aflow_aflowrc.h:490
AFLOW_CORE_TEMPERATURE_BEEP
#define AFLOW_CORE_TEMPERATURE_BEEP
Definition aflow_aflowrc.h:962
AFLOWRC_DEFAULT_AFLOW_FGROUP_JSON
#define AFLOWRC_DEFAULT_AFLOW_FGROUP_JSON
Definition aflow_aflowrc.h:136
DEFAULT_AFLOW_PGROUP_XTAL_OUT
#define DEFAULT_AFLOW_PGROUP_XTAL_OUT
Definition aflow_aflowrc.h:119
AFLOWRC_DEFAULT_APL_TP
#define AFLOWRC_DEFAULT_APL_TP
Definition aflow_aflowrc.h:590
DEFAULT_CHULL_LATEX_FONT_SIZE
#define DEFAULT_CHULL_LATEX_FONT_SIZE
Definition aflow_aflowrc.h:472
MPI_COMMAND_DUKE_BETA_OPENMPI
#define MPI_COMMAND_DUKE_BETA_OPENMPI
Definition aflow_aflowrc.h:997
AFLOWRC_MPI_COMMAND_MPCDF_EOS
#define AFLOWRC_MPI_COMMAND_MPCDF_EOS
Definition aflow_aflowrc.h:1110
AFLOWRC_DEFAULT_AAPL_SUMRULE
#define AFLOWRC_DEFAULT_AAPL_SUMRULE
Definition aflow_aflowrc.h:748
AFLOWRC_MPI_OPTIONS_MACHINE002
#define AFLOWRC_MPI_OPTIONS_MACHINE002
Definition aflow_aflowrc.h:1082
DEFAULT_APL_DCPATH
#define DEFAULT_APL_DCPATH
Definition aflow_aflowrc.h:575
AFLOWRC_DEFAULT_KPPRA
#define AFLOWRC_DEFAULT_KPPRA
Definition aflow_aflowrc.h:239
AFLOWRC_DEFAULT_VASP_BIN
#define AFLOWRC_DEFAULT_VASP_BIN
Definition aflow_aflowrc.h:192
AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_OFF_HULL
#define AFLOWRC_DEFAULT_CHULL_LATEX_PLOT_OFF_HULL
Definition aflow_aflowrc.h:437
AFLOWRC_DEFAULT_AAPL_ISOTOPE_FILE
#define AFLOWRC_DEFAULT_AAPL_ISOTOPE_FILE
Definition aflow_aflowrc.h:780
BYTES_MAX_VASP_OUT
#define BYTES_MAX_VASP_OUT
Definition aflow_aflowrc.h:976
DEFAULT_QHA_INCLUDE_ELEC_CONTRIB
#define DEFAULT_QHA_INCLUDE_ELEC_CONTRIB
Definition aflow_aflowrc.h:668
AFLOWRC_MPI_OPTIONS_FULTON_MARYLOU
#define AFLOWRC_MPI_OPTIONS_FULTON_MARYLOU
Definition aflow_aflowrc.h:1153
MPI_OPTIONS_MACHINE004
#define MPI_OPTIONS_MACHINE004
Definition aflow_aflowrc.h:1101
DEFAULT_VASP_POTCAR_DIR_POT_LDA
#define DEFAULT_VASP_POTCAR_DIR_POT_LDA
Definition aflow_aflowrc.h:216
FILE_VASP_MONITOR
#define FILE_VASP_MONITOR
Definition aflow_aflowrc.h:982
DEFAULT_FILE_AFLOWLIB_ENTRY_OUT
#define DEFAULT_FILE_AFLOWLIB_ENTRY_OUT
Definition aflow_aflowrc.h:65
AFLOWRC_MPI_BINARY_DIR_DUKE_QFLOW_OPENMPI
#define AFLOWRC_MPI_BINARY_DIR_DUKE_QFLOW_OPENMPI
Definition aflow_aflowrc.h:1033
AFLOWRC_DEFAULT_CHULL_LATEX_COMPOUNDS_COLUMN
#define AFLOWRC_DEFAULT_CHULL_LATEX_COMPOUNDS_COLUMN
Definition aflow_aflowrc.h:431
AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT_ITALICS
#define AFLOWRC_DEFAULT_GNUPLOT_EPS_FONT_ITALICS
Definition aflow_aflowrc.h:393
MPI_BINARY_DIR_DUKE_BETA_MPICH
#define MPI_BINARY_DIR_DUKE_BETA_MPICH
Definition aflow_aflowrc.h:992
AFLOWRC_DEFAULT_FILE_DATA_RELAX_JSON
#define AFLOWRC_DEFAULT_FILE_DATA_RELAX_JSON
Definition aflow_aflowrc.h:88
DEFAULT_QHA3P_FILE_PREFIX
#define DEFAULT_QHA3P_FILE_PREFIX
Definition aflow_aflowrc.h:690
AFLOWRC_DEFAULT_QHA_THERMO_FILE
#define AFLOWRC_DEFAULT_QHA_THERMO_FILE
Definition aflow_aflowrc.h:702
AFLOWRC_DEFAULT_AEL_CHECK_ELASTIC_SYMMETRY
#define AFLOWRC_DEFAULT_AEL_CHECK_ELASTIC_SYMMETRY
Definition aflow_aflowrc.h:822
SECONDS_STALE_OUTCAR
#define SECONDS_STALE_OUTCAR
Definition aflow_aflowrc.h:974
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Definition aflow_aflowrc.h:621
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Definition aflow_aflowrc.h:925
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Definition aflow_aflowrc.h:818
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Definition aflow_aflowrc.h:877
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Definition aflow_aflowrc.h:757
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Definition aflow_aflowrc.h:382
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Definition aflow_aflowrc.h:516
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Definition aflow_aflowrc.h:600
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Definition aflow_aflowrc.h:276
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Definition aflow_aflowrc.h:991
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Definition aflow_aflowrc.h:35
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Definition aflow_aflowrc.h:1069
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Definition aflow_aflowrc.h:1120
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Definition aflow_aflowrc.h:1091
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Definition aflow_aflowrc.h:137
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Definition aflow_aflowrc.h:1022
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Definition aflow_aflowrc.h:802
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Definition aflow_aflowrc.h:853
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Definition aflow_aflowrc.h:725
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Definition aflow_aflowrc.h:358
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Definition aflow_aflowrc.h:694
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Definition aflow_aflowrc.h:687
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Definition aflow_aflowrc.h:943
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Definition aflow_aflowrc.h:686
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Definition aflow_aflowrc.h:1074
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Definition aflow_aflowrc.h:849
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Definition aflow_aflowrc.h:93
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Definition aflow_aflowrc.h:1009
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Definition aflow_aflowrc.h:249
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Definition aflow_aflowrc.h:41
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Definition aflow_aflowrc.h:514
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Definition aflow_aflowrc.h:1135
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Definition aflow_aflowrc.h:423
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Definition aflow_aflowrc.h:697
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Definition aflow_aflowrc.h:674
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Definition aflow_aflowrc.h:772
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Definition aflow_aflowrc.h:749
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Definition aflow_aflowrc.h:330
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Definition aflow_aflowrc.h:25
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Definition aflow_aflowrc.h:505
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Definition aflow_aflowrc.h:94
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Definition aflow_aflowrc.h:373
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Definition aflow_aflowrc.h:323
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Definition aflow_aflowrc.h:140
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Definition aflow_aflowrc.h:770
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Definition aflow_aflowrc.h:517
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Definition aflow_aflowrc.h:977
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Definition aflow_aflowrc.h:790
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Definition aflow_aflowrc.h:563
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Definition aflow_aflowrc.h:240
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Definition aflow_aflowrc.h:470
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Definition aflow_aflowrc.h:253
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Definition aflow_aflowrc.h:101
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Definition aflow_aflowrc.h:1032
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Definition aflow_aflowrc.h:184
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Definition aflow_aflowrc.h:196
AFLOWRC_DEFAULT_APL_PHDOSCAR_FILE
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Definition aflow_aflowrc.h:626
XHOST
_XHOST XHOST
Definition aflow_init.cpp:79
aflow_init.h
aflow_xhost.h
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Definition aurostd.h:44
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Definition aurostd.h:43
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Definition aflow_aflowrc.cpp:161
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Definition aflow_aflowrc.cpp:1538
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Definition aflow_aflowrc.cpp:76
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Definition aflow_aflowrc.cpp:35
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Definition aflow_aflowrc.cpp:838
aurostd::StringSubst
string StringSubst(const string &work_string, const string &old_string, const string &new_string)
create a string with parts substituted
Definition aurostd_main.cpp:4047
aurostd::RemoveComments
string RemoveComments(const string &s) __xprototype
Definition aurostd_main.cpp:1496
aurostd::string2tokens
uint string2tokens(const string &str, vector< string > &tokens, const string &delimiters=" ", bool consecutive=false) __xprototype
aurostd::file2string
size_t file2string(const string &FileNameIN, string &StringIN)
read the content of a file into a string
Definition aurostd_xfile.cpp:738
aurostd::utype2string
string utype2string(const utype &from, int precision=AUROSTD_DEFAULT_PRECISION, char FORMAT=DEFAULT_STREAM) __xprototype
Definition aurostd_main.cpp:3817
aurostd::string2vectorstring
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Definition aurostd_main.cpp:3139
aurostd::FileExist
bool FileExist(const string &FileName)
check if file exists
Definition aurostd_xfile.cpp:332
aurostd::RemoveWhiteSpacesFromTheBack
string RemoveWhiteSpacesFromTheBack(const string &s) __xprototype
Definition aurostd_main.cpp:1282
aurostd::stringstream2file
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write stringstream into a file
Definition aurostd_xfile.cpp:974
aurostd::RemoveWhiteSpaces
string RemoveWhiteSpaces(const string &s) __xprototype
Definition aurostd_main.cpp:1245
aurostd::substring2bool
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Definition aurostd_main.cpp:4124
aurostd::joinWDelimiter
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Definition aurostd_main.cpp:6803
pflow::logger
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Definition aflow_aconvasp_main.cpp:11527