143 lines
3.4 KiB
Plaintext
143 lines
3.4 KiB
Plaintext
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#!/bin/csh
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set wrapfilename="vasp.wrap"
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set maxdepth=5
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while ( $#argv != 0 )
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switch ("$1")
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case "-h":
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cat - <<EOF
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runstruct_vasp [-w file] [-d depth] [-p] [-lu] [-ng] [-nr] [-ex] cmdprefix
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where file is an optional alternate wrap file (default: vasp.wrap)
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If the wrap file is not found in the current directory,
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it searches in the parent directories, up to number specified by depth (default is 5).
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For a description of the syntax of the vasp.wrap file, type
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ezvasp -h
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and look for options under the '[INCAR]' section.
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-p means preserve vasp output file
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-lu means look up one directory for WAVECAR to use as starting point.
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-ng means do not generate a vasp.in file, use the existing one.
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-nr means do not run vasp, just generate input files
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-ex means do not generate vasp.in, do not run vasp, but extract info from vasp output file
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cmdprefix is the prefix needed for vasp to run on a remote machine,
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such as "node -s node2"
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EOF
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exit 1
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breaksw
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case "-w":
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set wrapfilename="$2"
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shift
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breaksw
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case "-d":
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set maxdepth="$2"
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shift
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breaksw
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case "-p":
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set preservefiles
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breaksw
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case "-lu":
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set lookup
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breaksw
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case "-ng":
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set notgenvaspin
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breaksw;
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case "-nr":
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set notrunvasp
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breaksw;
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case "-ex":
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set extractonly
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breaksw;
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default:
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break;
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endsw
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shift
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end
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if ( ! $?extractonly ) then
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if ( ! -e ~/.ezvasp.rc ) then
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ezvasp
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exit
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else
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source ~/.ezvasp.rc
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endif
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if (! $?notgenvaspin ) then
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set strout="str_hint.out"
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if ( ! -e $strout ) then
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set strout="str.out"
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endif
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if (! -e $strout ) then
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echo str.out or str_hint.out does not exist
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echo NOTE: runstruct_vasp needs to be run within the subdirectory containing a structure.
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exit 1
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endif
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set wrapfile="$wrapfilename"
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while (! -e $wrapfile && $maxdepth > 0)
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set wrapfile="../$wrapfile"
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@ maxdepth--;
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end
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if (! -e $wrapfile) then
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echo You need a $wrapfilename file in one of the directories ., .. , ../.. , etc.
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echo NOTE: runstruct_vasp needs to be run within the numbered subdirectory.
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exit 1
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endif
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cat $wrapfile >! vasp.in
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echo "" >>! vasp.in
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echo "[POSCAR]" >>! vasp.in
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echo "title" >>! vasp.in
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echo 1. >>! vasp.in
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cat $strout | cellcvrt -c -sig=9 | tail -n +4 | head -3 >>! vasp.in
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echo Cartesian >>! vasp.in
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cat $strout | cellcvrt -c -sig=9 | tail -n +7 >>! vasp.in
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endif
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if ( $?lookup ) then
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foreach file ( ../WAVECAR ../CHGCAR )
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if ( -e $file ) then
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cp -f $file .
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endif
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end
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endif
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set notrunvaspswitch=""
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if ( $?notrunvasp ) then
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set notrunvaspswitch="-n"
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endif
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if ( $#argv == 0 ) then
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#single machine mode if no argument
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ezvasp $notrunvaspswitch vasp.in
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else
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#multiple machine mode if argument is remote command
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ezvasp $notrunvaspswitch -p "$* $VASPCMD" vasp.in
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endif
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endif
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if ( ! $?notrunvasp ) then
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extract_vasp
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if ( $?lookup ) then
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foreach file ( WAVECAR CHGCAR )
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if ( ! -e ../$file ) then
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cp -f $file ../$file
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endif
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end
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endif
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if ( ! $?extractonly ) then
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if ( ( ! $?preservefiles ) && -e OUTCAR.static ) then
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cleanvasp -v
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endif
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if ( -e OUTCAR.static || -e OUTCAR.relax ) then
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gzip -f `ls -1 OUTCAR.* | grep -v '.gz$'` >& /dev/null
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endif
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checkerr_vasp -e
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endif
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endif
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