KBIN Namespace Reference

Functions
int	KBIN_Main (std::vector< std::string > argv)
bool	MoveRun2NewDirectory (_aflags &aflags, const std::string &subdirectory_orig, const std::string &subdirectory_new)
void	RUN_Directory_PTHREADS (_aflags &aflags)
void *	_threaded_interface_RUN_Directory (void *ptr)
void	MPI_Extract (string AflowIn, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
void	RUN_Directory (_aflags &aflags)
void	AFLOW_RUN_Directory (const _aflags &aflags)
void	RUN_DirectoryScript (const _aflags &aflags, const string &script, const string &output)
bool	CompressDirectory (const string &directory)
bool	CompressDirectory (const _aflags &aflags)
bool	DecompressDirectory (const string &directory)
bool	DecompressDirectory (const _aflags &aflags)
void	Clean (const _aflags &aflags)
void	Clean (const string &directory)
void	Clean (const _aflags &aflags, const aurostd::xoption &opts_clean)
void	Clean (const string &directory, const aurostd::xoption &opts_clean)
void	XClean (string options)
void	GenerateAflowinFromVASPDirectory (_aflags &aflags)
void	StartStopCheck (const string &AflowIn, string str1, string str2, bool &flag, bool &flagS)
void	StartStopCheck (const string &AflowIn, string str1, bool &flag, bool &flagS)
bool	Legitimate_krun (const _aflags &aflags, const bool osswrite, std::ostringstream &oss)
bool	Legitimate_krun (const _aflags &aflags)
bool	Legitimate_aflowin (const string &aflowindir, const bool osswrite, std::ostringstream &oss)
bool	Legitimate_aflowin (const string &aflowindir)
bool	Legitimate_aflowdir (const string &aflowindir, const _aflags &aflags, const bool osswrite, std::ostringstream &oss)
bool	Legitimate_aflowdir (const string &aflowindir, const _aflags &aflags)
void	getAflowInFromAFlags (const _aflags &aflags, string &AflowIn_file, string &AflowIn, ostream &oss=cout)
void	getAflowInFromAFlags (const _aflags &aflags, string &AflowIn_file, string &AflowIn, ofstream &FileMESSAGE, ostream &oss=cout)
void	getAflowInFromDirectory (const string &directory, string &AflowIn_file, string &AflowIn, ostream &oss=cout)
void	getAflowInFromDirectory (const string &directory, string &AflowIn_file, string &AflowIn, ofstream &FileMESSAGE, ostream &oss=cout)
int	get_NCPUS ()
int	get_NCPUS (const _kflags &)
void	setModules (_xvasp &)
void	setModules (_xinput &)
void	readModulesFromAflowIn (const string &, _kflags &, _xvasp &)
void	readModulesFromAflowIn (const string &, _kflags &, _xinput &)
vector< aurostd::xoption >	loadDefaultsAPL ()
bool	writeFlagAPL (const string &key, const xoption &xopt)
void	readParametersAPL (const string &, _moduleOptions &, _xinput &)
vector< aurostd::xoption >	loadDefaultsQHA ()
void	readParametersQHA (const string &, _moduleOptions &, _xinput &)
vector< aurostd::xoption >	loadDefaultsAAPL ()
bool	writeFlagAAPL (const string &key, const xoption &xopt)
void	readParametersAAPL (const string &, _moduleOptions &, _xinput &)
vector< aurostd::xoption >	loadDefaultsAEL ()
bool	writeFlagAEL (const string &key, const xoption &xopt)
vector< aurostd::xoption >	loadDefaultsAGL ()
bool	writeFlagAGL (const string &key, const xoption &xopt)
bool	QSUB_Extract (_xqsub &xqsub, string AflowIn, ifstream &FileAFLOWIN, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	QSUB_RunFinished (_aflags &aflags, ofstream &FileMESSAGE, bool=false)
void	QSUB_WaitFinished (_aflags &aflags, ofstream &FileMESSAGE, bool=false)
bool	QSUB_Extract_Mode1 (_xqsub &xqsub, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	QSUB_Extract_Mode2 (_xqsub &xqsub, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	QSUB_Extract_Mode3 (_xqsub &xqsub, ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
void	VASP_RunPhonons_FROZSL (_xvasp &xvasp, std::string AflowIn, _aflags &aflags, _kflags &kflags, _vflags &vflags, std::ofstream &FileMESSAGE)
_aimsflags	AIMS_Get_AIMSflags_from_AflowIN (std::string &AflowIn, _aflags &aflags, _kflags &kflags)
_aimsflags	AIMS_Get_AIMSflags_from_AflowIN (std::string &AflowIn, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	AIMS_Directory (std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags)
bool	AIMS_Produce_INPUT (_xaims &xaims, std::string AflowIn, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, _aimsflags &aimsflags)
bool	AIMS_Modify_INPUT (_xaims &xaims, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, _aimsflags &aimsflags)
bool	AIMS_Write_INPUT (_xaims &xaims, _aimsflags &aimsflags)
bool	AIMS_Write_CONTROL (_xaims &xaims, _aimsflags &aimsflags)
bool	AIMS_Write_GEOM (_xaims &xaims, _aimsflags &aimsflags)
bool	AIMS_Produce_CONTROL (_xaims &xaims, std::string AflowIn, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, _aimsflags &aimsflags)
bool	AIMS_Modify_CONTROL (_xaims &xaims, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, _aimsflags &aimsflags)
bool	AIMS_Reread_CONTROL (_xaims &xaims, std::ofstream &FileMESSAGE, _aflags &aflags)
bool	AIMS_Produce_GEOM (_xaims &xaims, std::string AflowIn, std::ofstream &FileMESSAGE, _aflags &aflags, _kflags &kflags, _aimsflags &aimsflags)
bool	AIMS_Produce_GEOM (_xaims &xaims)
bool	AIMS_Modify_GEOM (_xaims &xaims, std::string AflowIn, std::ofstream &FileMESSAGE, _aflags &aflags, _aimsflags &aimsflags)
bool	AIMS_Reread_GEOM (_xaims &xaims, std::ofstream &FileMESSAGE, _aflags &aflags)
bool	XAIMS_CONTROL_PREPARE_GENERIC (std::string command, _xaims &xaims, _aimsflags &aimsflags, std::string svalue, int ivalue, double dvalue, bool OPTION)
void	XAIMS_CONTROL_REMOVE_ENTRY (_xaims &xaims, std::string ENTRY, std::string COMMENT, bool VERBOSE)
void	VASP_RunPOCC (const std::string &directory, std::ostream &oss=std::cout)
void	VASP_RunPOCC (const std::string &directory, std::ofstream &FileMESSAGE, std::ostream &oss=std::cout)
void	VASP_RunPOCC (const _xvasp &xvasp, const std::string &AflowIn, const _aflags &aflags, const _kflags &kflags, const _vflags &vflags, std::ofstream &FileMESSAGE, std::ostream &oss=std::cout)
bool	relaxStructureAPL_VASP (int, const std::string &, aurostd::xoption &, const aurostd::xvector< int > &, bool, _xvasp &, _aflags &, _kflags &, _vflags &, std::ofstream &, std::ostream &oss=std::cout)
bool	runRelaxationsAPL_VASP (int, const std::string &, _xvasp &, _aflags &, _kflags &, _vflags &, std::ofstream &)
void	VASP_RunPhonons_APL (_xvasp &xvasp, std::string AflowIn, _aflags &aflags, _kflags &kflags, _vflags &vflags, std::ofstream &FileMESSAGE, std::ostream &oss=std::cout)
void	RunPhonons_APL (_xinput &xinput, std::string AflowIn, _aflags &aflags, _kflags &kflags, _xflags &xflags, std::ofstream &FileMESSAGE, std::ostream &oss=std::cout)
uint	relaxStructureAGL_VASP (const std::string &AflowIn, _xvasp &xvasp, _aflags &aflags, _kflags &kflags, _vflags &vflags, std::ofstream &FileMessage)
void	VASP_RunPhonons_AGL (_xvasp &xvasp, std::string AflowIn, _aflags &aflags, _kflags &kflags, _vflags &vflags, std::ofstream &FileMESSAGE)
void	VASP_RunPhonons_AGL_postprocess (const std::string &directory_LIB, std::string &AflowInName, std::string &FileLockName)
uint	relaxStructureAEL_VASP (const std::string &AflowIn, _xvasp &xvasp, _aflags &aflags, _kflags &kflags, _vflags &vflags, std::ofstream &FileMessage)
void	VASP_RunPhonons_AEL (_xvasp &xvasp, std::string AflowIn, _aflags &aflags, _kflags &kflags, _vflags &vflags, std::ofstream &FileMESSAGE)
void	VASP_RunPhonons_AEL_postprocess (const std::string &directory_LIB, std::string &AflowInName, std::string &FileLockName)

Function Documentation

KBIN_Main()

int KBIN::KBIN_Main

(

std::vector< std::string >

argv

)

MoveRun2NewDirectory()

bool KBIN::MoveRun2NewDirectory	(	_aflags &	aflags,
		const std::string &	subdirectory_orig,
		const std::string &	subdirectory_new )

RUN_Directory_PTHREADS()

void KBIN::RUN_Directory_PTHREADS

(

_aflags &

aflags

)

_threaded_interface_RUN_Directory()

void * KBIN::_threaded_interface_RUN_Directory

(

void *

ptr

)

MPI_Extract()

void KBIN::MPI_Extract	(	string	AflowIn,
		ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags )

RUN_Directory()

void KBIN::RUN_Directory

(

_aflags &

aflags

)

AFLOW_RUN_Directory()

void KBIN::AFLOW_RUN_Directory

(

const _aflags &

aflags

)

RUN_DirectoryScript()

void KBIN::RUN_DirectoryScript	(	const _aflags &	aflags,
		const string &	script,
		const string &	output )

CompressDirectory() [1/2]

bool KBIN::CompressDirectory

(

const string &

directory

)

CompressDirectory() [2/2]

bool KBIN::CompressDirectory

(

const _aflags &

aflags

)

DecompressDirectory() [1/2]

bool KBIN::DecompressDirectory

(

const string &

directory

)

DecompressDirectory() [2/2]

bool KBIN::DecompressDirectory

(

const _aflags &

aflags

)

Clean() [1/4]

void KBIN::Clean

(

const _aflags &

aflags

)

Clean() [2/4]

void KBIN::Clean

(

const string &

directory

)

Clean() [3/4]

void KBIN::Clean	(	const _aflags &	aflags,
		const aurostd::xoption &	opts_clean )

Clean() [4/4]

void KBIN::Clean	(	const string &	directory,
		const aurostd::xoption &	opts_clean )

XClean()

void KBIN::XClean

(

string

options

)

GenerateAflowinFromVASPDirectory()

void KBIN::GenerateAflowinFromVASPDirectory

(

_aflags &

aflags

)

StartStopCheck() [1/2]

void KBIN::StartStopCheck	(	const string &	AflowIn,
		string	str1,
		string	str2,
		bool &	flag,
		bool &	flagS )

StartStopCheck() [2/2]

void KBIN::StartStopCheck	(	const string &	AflowIn,
		string	str1,
		bool &	flag,
		bool &	flagS )

Legitimate_krun() [1/2]

bool KBIN::Legitimate_krun	(	const _aflags &	aflags,
		const bool	osswrite,
		std::ostringstream &	oss )

Legitimate_krun() [2/2]

bool KBIN::Legitimate_krun

(

const _aflags &

aflags

)

Legitimate_aflowin() [1/2]

bool KBIN::Legitimate_aflowin	(	const string &	aflowindir,
		const bool	osswrite,
		std::ostringstream &	oss )

Legitimate_aflowin() [2/2]

bool KBIN::Legitimate_aflowin

(

const string &

aflowindir

)

Legitimate_aflowdir() [1/2]

bool KBIN::Legitimate_aflowdir	(	const string &	aflowindir,
		const _aflags &	aflags,
		const bool	osswrite,
		std::ostringstream &	oss )

Legitimate_aflowdir() [2/2]

bool KBIN::Legitimate_aflowdir	(	const string &	aflowindir,
		const _aflags &	aflags )

getAflowInFromAFlags() [1/2]

void KBIN::getAflowInFromAFlags	(	const _aflags &	aflags,
		string &	AflowIn_file,
		string &	AflowIn,
		ostream &	oss = cout )

getAflowInFromAFlags() [2/2]

void KBIN::getAflowInFromAFlags	(	const _aflags &	aflags,
		string &	AflowIn_file,
		string &	AflowIn,
		ofstream &	FileMESSAGE,
		ostream &	oss = cout )

getAflowInFromDirectory() [1/2]

void KBIN::getAflowInFromDirectory	(	const string &	directory,
		string &	AflowIn_file,
		string &	AflowIn,
		ostream &	oss = cout )

getAflowInFromDirectory() [2/2]

void KBIN::getAflowInFromDirectory	(	const string &	directory,
		string &	AflowIn_file,
		string &	AflowIn,
		ofstream &	FileMESSAGE,
		ostream &	oss = cout )

get_NCPUS() [1/2]

int KBIN::get_NCPUS

(

)

get_NCPUS() [2/2]

int KBIN::get_NCPUS

(

const _kflags &

)

setModules() [1/2]

void KBIN::setModules

(

_xvasp &

)

setModules() [2/2]

void KBIN::setModules

(

_xinput &

)

readModulesFromAflowIn() [1/2]

void KBIN::readModulesFromAflowIn	(	const string &	,
		_kflags &	,
		_xvasp &	)

readModulesFromAflowIn() [2/2]

void KBIN::readModulesFromAflowIn	(	const string &	,
		_kflags &	,
		_xinput &	)

loadDefaultsAPL()

vector< aurostd::xoption > KBIN::loadDefaultsAPL

(

)

writeFlagAPL()

bool KBIN::writeFlagAPL	(	const string &	key,
		const xoption &	xopt )

readParametersAPL()

void KBIN::readParametersAPL	(	const string &	,
		_moduleOptions &	,
		_xinput &	)

loadDefaultsQHA()

vector< aurostd::xoption > KBIN::loadDefaultsQHA

(

)

readParametersQHA()

void KBIN::readParametersQHA	(	const string &	,
		_moduleOptions &	,
		_xinput &	)

loadDefaultsAAPL()

vector< aurostd::xoption > KBIN::loadDefaultsAAPL

(

)

writeFlagAAPL()

bool KBIN::writeFlagAAPL	(	const string &	key,
		const xoption &	xopt )

readParametersAAPL()

void KBIN::readParametersAAPL	(	const string &	,
		_moduleOptions &	,
		_xinput &	)

loadDefaultsAEL()

vector< aurostd::xoption > KBIN::loadDefaultsAEL

(

)

writeFlagAEL()

bool KBIN::writeFlagAEL	(	const string &	key,
		const xoption &	xopt )

loadDefaultsAGL()

vector< aurostd::xoption > KBIN::loadDefaultsAGL

(

)

writeFlagAGL()

bool KBIN::writeFlagAGL	(	const string &	key,
		const xoption &	xopt )

QSUB_Extract()

bool KBIN::QSUB_Extract	(	_xqsub &	xqsub,
		string	AflowIn,
		ifstream &	FileAFLOWIN,
		ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags )

QSUB_RunFinished()

bool KBIN::QSUB_RunFinished	(	_aflags &	aflags,
		ofstream &	FileMESSAGE,
		bool	= false )

QSUB_WaitFinished()

void KBIN::QSUB_WaitFinished	(	_aflags &	aflags,
		ofstream &	FileMESSAGE,
		bool	= false )

QSUB_Extract_Mode1()

bool KBIN::QSUB_Extract_Mode1	(	_xqsub &	xqsub,
		ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags )

QSUB_Extract_Mode2()

bool KBIN::QSUB_Extract_Mode2	(	_xqsub &	xqsub,
		ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags )

QSUB_Extract_Mode3()

bool KBIN::QSUB_Extract_Mode3	(	_xqsub &	xqsub,
		ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags )

VASP_RunPhonons_FROZSL()

void KBIN::VASP_RunPhonons_FROZSL	(	_xvasp &	xvasp,
		std::string	AflowIn,
		_aflags &	aflags,
		_kflags &	kflags,
		_vflags &	vflags,
		std::ofstream &	FileMESSAGE )

AIMS_Get_AIMSflags_from_AflowIN() [1/2]

_aimsflags KBIN::AIMS_Get_AIMSflags_from_AflowIN	(	std::string &	AflowIn,
		_aflags &	aflags,
		_kflags &	kflags )

AIMS_Get_AIMSflags_from_AflowIN() [2/2]

_aimsflags KBIN::AIMS_Get_AIMSflags_from_AflowIN	(	std::string &	AflowIn,
		std::ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags )

AIMS_Directory()

bool KBIN::AIMS_Directory	(	std::ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags )

AIMS_Produce_INPUT()

bool KBIN::AIMS_Produce_INPUT	(	_xaims &	xaims,
		std::string	AflowIn,
		std::ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags,
		_aimsflags &	aimsflags )

AIMS_Modify_INPUT()

bool KBIN::AIMS_Modify_INPUT	(	_xaims &	xaims,
		std::ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags,
		_aimsflags &	aimsflags )

AIMS_Write_INPUT()

bool KBIN::AIMS_Write_INPUT	(	_xaims &	xaims,
		_aimsflags &	aimsflags )

AIMS_Write_CONTROL()

bool KBIN::AIMS_Write_CONTROL	(	_xaims &	xaims,
		_aimsflags &	aimsflags )

AIMS_Write_GEOM()

bool KBIN::AIMS_Write_GEOM	(	_xaims &	xaims,
		_aimsflags &	aimsflags )

AIMS_Produce_CONTROL()

bool KBIN::AIMS_Produce_CONTROL	(	_xaims &	xaims,
		std::string	AflowIn,
		std::ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags,
		_aimsflags &	aimsflags )

AIMS_Modify_CONTROL()

bool KBIN::AIMS_Modify_CONTROL	(	_xaims &	xaims,
		std::ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags,
		_aimsflags &	aimsflags )

AIMS_Reread_CONTROL()

bool KBIN::AIMS_Reread_CONTROL	(	_xaims &	xaims,
		std::ofstream &	FileMESSAGE,
		_aflags &	aflags )

AIMS_Produce_GEOM() [1/2]

bool KBIN::AIMS_Produce_GEOM	(	_xaims &	xaims,
		std::string	AflowIn,
		std::ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_kflags &	kflags,
		_aimsflags &	aimsflags )

AIMS_Produce_GEOM() [2/2]

bool KBIN::AIMS_Produce_GEOM

(

_xaims &

xaims

)

AIMS_Modify_GEOM()

bool KBIN::AIMS_Modify_GEOM	(	_xaims &	xaims,
		std::string	AflowIn,
		std::ofstream &	FileMESSAGE,
		_aflags &	aflags,
		_aimsflags &	aimsflags )

AIMS_Reread_GEOM()

bool KBIN::AIMS_Reread_GEOM	(	_xaims &	xaims,
		std::ofstream &	FileMESSAGE,
		_aflags &	aflags )

XAIMS_CONTROL_PREPARE_GENERIC()

bool KBIN::XAIMS_CONTROL_PREPARE_GENERIC	(	std::string	command,
		_xaims &	xaims,
		_aimsflags &	aimsflags,
		std::string	svalue,
		int	ivalue,
		double	dvalue,
		bool	OPTION )

XAIMS_CONTROL_REMOVE_ENTRY()

void KBIN::XAIMS_CONTROL_REMOVE_ENTRY	(	_xaims &	xaims,
		std::string	ENTRY,
		std::string	COMMENT,
		bool	VERBOSE )

VASP_RunPOCC() [1/3]

void KBIN::VASP_RunPOCC	(	const std::string &	directory,
		std::ostream &	oss = std::cout )

VASP_RunPOCC() [2/3]

void KBIN::VASP_RunPOCC	(	const std::string &	directory,
		std::ofstream &	FileMESSAGE,
		std::ostream &	oss = std::cout )

VASP_RunPOCC() [3/3]

void KBIN::VASP_RunPOCC	(	const _xvasp &	xvasp,
		const std::string &	AflowIn,
		const _aflags &	aflags,
		const _kflags &	kflags,
		const _vflags &	vflags,
		std::ofstream &	FileMESSAGE,
		std::ostream &	oss = std::cout )

relaxStructureAPL_VASP()

bool KBIN::relaxStructureAPL_VASP	(	int	,
		const std::string &	,
		aurostd::xoption &	,
		const aurostd::xvector< int > &	,
		bool	,
		_xvasp &	,
		_aflags &	,
		_kflags &	,
		_vflags &	,
		std::ofstream &	,
		std::ostream &	oss = std::cout )

runRelaxationsAPL_VASP()

bool KBIN::runRelaxationsAPL_VASP	(	int	,
		const std::string &	,
		_xvasp &	,
		_aflags &	,
		_kflags &	,
		_vflags &	,
		std::ofstream &	)

VASP_RunPhonons_APL()

void KBIN::VASP_RunPhonons_APL	(	_xvasp &	xvasp,
		std::string	AflowIn,
		_aflags &	aflags,
		_kflags &	kflags,
		_vflags &	vflags,
		std::ofstream &	FileMESSAGE,
		std::ostream &	oss = std::cout )

RunPhonons_APL()

void KBIN::RunPhonons_APL	(	_xinput &	xinput,
		std::string	AflowIn,
		_aflags &	aflags,
		_kflags &	kflags,
		_xflags &	xflags,
		std::ofstream &	FileMESSAGE,
		std::ostream &	oss = std::cout )

relaxStructureAGL_VASP()

uint KBIN::relaxStructureAGL_VASP	(	const std::string &	AflowIn,
		_xvasp &	xvasp,
		_aflags &	aflags,
		_kflags &	kflags,
		_vflags &	vflags,
		std::ofstream &	FileMessage )

VASP_RunPhonons_AGL()

void KBIN::VASP_RunPhonons_AGL	(	_xvasp &	xvasp,
		std::string	AflowIn,
		_aflags &	aflags,
		_kflags &	kflags,
		_vflags &	vflags,
		std::ofstream &	FileMESSAGE )

VASP_RunPhonons_AGL_postprocess()

void KBIN::VASP_RunPhonons_AGL_postprocess	(	const std::string &	directory_LIB,
		std::string &	AflowInName,
		std::string &	FileLockName )

relaxStructureAEL_VASP()

uint KBIN::relaxStructureAEL_VASP	(	const std::string &	AflowIn,
		_xvasp &	xvasp,
		_aflags &	aflags,
		_kflags &	kflags,
		_vflags &	vflags,
		std::ofstream &	FileMessage )

VASP_RunPhonons_AEL()

void KBIN::VASP_RunPhonons_AEL	(	_xvasp &	xvasp,
		std::string	AflowIn,
		_aflags &	aflags,
		_kflags &	kflags,
		_vflags &	vflags,
		std::ofstream &	FileMESSAGE )

VASP_RunPhonons_AEL_postprocess()

void KBIN::VASP_RunPhonons_AEL_postprocess	(	const std::string &	directory_LIB,
		std::string &	AflowInName,
		std::string &	FileLockName )