AFLOW V3.1.190

History of new functionality and patches.

AFLOW V3.1.190

Postby coreyoses » Thu May 24, 2018 1:12 pm

2018/05/08
Location: http://materials.duke.edu/AFLOW/aflow.3.1.190.tar.xz
-- fixed units in AGL output (CT)
-- fixed permutation vector initialization in APL (required for compiling on DoD CONRAD machine) (DX)
-- fixed bug in tolerance scan; was only scanning in one direction (DX)
-- created faster minimum cartesian distance calculator for skewed cells; fewer duplicate operations (DX)
-- fixed conflict between CUT_RAD and CUT_SHELL in AAPL (ME)
-- properly added directory to bader error output (CO)
-- fixed slow down with loadEntries() (stringElements2VectorElements()) (CO)
-- fixed AIMS read-in issue with '#' comments (CO)
-- added guard around BANDSDATA_JSON() for html generation (CO)
-- fixed static compile settings (CO)
-- fixed _sym_op.basis_map_calculated issue in ApplyAtom() for AAPL (CO)
-- added xStream class for logging workflow updates (CO)
-- fixed stability criterion vs. (Delta H) fonts in chull report (CO)
-- substantial clean-up of classes in POCC in anticipation for AVASP_MakeSingleAFLOWIN integration (CO)
-- added avasp function in preparation for AVASP_MakeSingleAFLOWIN integration (CO)
-- added try/catches for easy debugging (CO)
(AUROSTD: main.cpp)
(AFLOW: aconvasp_main.cpp, aflowrc.cpp, agl_debye.cpp, avasp.cpp, bader.cpp, chull.cpp, chull.h, contrib_kesong_ipocc.cpp, aflow.cpp, aflow.h, ivasp.cpp, kbin.cpp, kvasp.cpp, aflowlib_web_interface.cpp, pflow.h, pocc.cpp, pocc.h, symmetry.cpp, xatom.cpp, xclasses.cpp, APL/aapl_pairs.cpp, APL/apl_kphonons.cpp, Makefile, README_AFLOW_ACONVASP.TXT, README_AFLOW_CHULL.TXT)
Corey Oses
AFLOW Developer
coreyoses
 
Posts: 106
Joined: Wed May 31, 2017 2:23 pm

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