@echo off

if "%1" == "" goto NoArg

set SampleName=%1

set RootDir=D:\Programs
set QEPerlDir=%RootDir%\Perl\QE

set CMD="%QERoot%\pw.exe"
set MPICMD="%MPIRUNPath%" "%QERoot%\pw.exe" -n %nCore%

perl %QEPerlDir%\QE.pl --Action=MakeHistoryCSV --nLastStep=-1 --nOutputInterval=1 --iAvrFirstStep=0 --iAvrLastStep=-1 --DebugMode=0 %SampleName%.pwin %SampleName%.pwout %SampleName%-EConvergence.csv %SampleName%-StructureConvergence.csv

goto END

perl %QEPerlDir%\QE.pl --Action=MakeCIFFilesFromOutput --DebugMode=0 %SampleName%.pwin %SampleName%.pwout %SampleName%-initial.cif %SampleName%-final.cif
goto END

perl %QEPerlDir%\QE.pl --Action=MakeXSF --nLastStep=-1 --nOutputInterval=1 --iAvrFirstStep=0 --iAvrLastStep=-1 --DebugMode=0 %SampleName%.pwin %SampleName%.pwout %SampleName%.xsf

perl %QEPerlDir%\QE.pl --Action=UpdateInput --DebugMode=0 %SampleName%.pwin %SampleName%.pwout %SampleName%.pwin.new

:NoArg
echo Usage: MakeCIFXSF.bat SampleName


:END