@echo off

set SampleName=%1
::Remove extension
set SampleName=%SampleName:.cif=%
set SampleName=%SampleName:.glp=%
set SampleName=%SampleName:.gin=%
set SampleName=%SampleName:.out=%
set SampleName=%SampleName:.axsf=%
set SampleName=%SampleName:.arc=%
set SampleName=%SampleName:.trg=%
set SampleName=%SampleName:.pre=%

:set Library=IGZO.lib
set Library=IGTZO-Morse.lib

@echo on

:Save original
mkdir original
copy %SampleName%.cif original
copy *.bat original
copy *.lib original

:fit
del *.new
del *.out
call GoGULP.bat %SampleName% init fit %Library%
call GoGULP.bat %SampleName% exec
call GoGULP.bat %SampleName% post
call GoGULP.bat %SampleName% update
call GoGULP.bat %SampleName% save fit no
del NewPotential.lib

:optimize
del *.next
del *.prev
del *.out

del %SampleName%.glp
copy %SampleName%.glp.new %SampleName%.glp

call GoGULP.bat %SampleName% modify optimize
del %SampleName%.glp
copy %SampleName%.glp.next %SampleName%.glp

call GoGULP.bat %SampleName% exec
call GoGULP.bat %SampleName% post
call GoGULP.bat %SampleName% update
call GoGULP.bat %SampleName% save optimize no


:MD1
del *.glp*
del *.next
del *.out
copy original\SampleName%.cif .
call GoLAMMPS.bat %SampleName% init MD-NPT %Library%
call GoLAMMPS.bat %SampleName% exec
call GoLAMMPS.bat %SampleName% post
call GoLAMMPS.bat %SampleName% update
call GoLAMMPS.bat %SampleName% save MD-NPT1 no


:END

:%CMD% %SampleName% merge MD-NVT* MD-NPT*