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|
#!/bin/sh
# This utility copies the atomic data and
# the input files in the OUTPUT directory
# ==============================================
GANDALFDIR=""
PSEUDODIR=""
WORKDIR="${GANDALFDIR}/COMPOUND"
OUTPUT=OUTPUT
INPUT=INPUT
#Define the type of copy
#=======================
if [ ! "$#" = 3 ]
then
echo "Three arguments are needed for" $0
echo "The first one deals with the input file: ecut, molec, molec2, rutile, fluorite, ... ====== or none, all"
echo "The second one deals with the species: CO2, BaTiO3, ... ====== or all"
echo "The third one deals with the atomic data: atompaw, uspp, paw, fhi98pp, nc... ====== or none, clean, all"
exit 1
fi
argument1=$1
argument2=$2
argument3=$3
listkey="ecut molec molec2 optrutile rutile fluorite perovskite zincblende"
echo "##############################################################################################################################"
case $argument1 in
ecut | molec | moledc2 | optrutile | rutile | fluorite | perovskite | zincblende) echo "######### This script will copy ${argument1}.in input file and ${argument3} atomic data of ${argument2} species in ${OUTPUT} ##########";
listtype="${argument1}";;
none) echo "######### This script will copy ${argument3} atomic data of ${argument2} species in ${OUTPUT} ##########";
listtype="";;
all) echo "########## This script will copy all input files and ${argument3} atomic data of ${argument2} species in ${OUTPUT} ##########";
listtype=$listkey;;
*) echo "########## The first argument is not allowed. There is no ${argument1} type of calculation ##########";
exit 1
esac
echo "##############################################################################################################################"
if [ ! -d ${PSEUDODIR} ] ; then
echo "${PSEUDODIR} directory is missing"
fi
if [ -d ${WORKDIR}/${INPUT}/${argument2} ] ; then
DIRECTORY=${argument2}
elif [ ${argument2} == all ] ; then
DIRECTORY=`ls ${WORKDIR}/${INPUT}`
else
echo "The second argument is not allowed. There is no ${INPUT}/${argument2} directory."
exit 1
fi
case ${argument3} in
all) ATOMICDATA="";;
clean) ATOMICDATA="";;
*) ATOMICDATA=${argument3};;
esac
#Create the OUTPUT directory
# ==========================
rm -rf Bug_copy
if [ -d ${WORKDIR}/${OUTPUT} ] ; then
echo "${OUTPUT} directory found"
# tar cvf output.tar ${WORKDIR}/${OUTPUT} > output.tar.log
else
mkdir ${WORKDIR}/${OUTPUT}
echo "${OUTPUT} directory created"
fi
#Loop on species. Copy the input files in the OUTPUT/${SUBDIRECTORY} directories
# =============================================================================
echo "Search all the atomic data"
ALLATOMICDATA=`find ${PSEUDODIR} -type f -exec grep -l "pspdat" {} \;`
for SUBDIRECTORY in ${DIRECTORY} ; do
echo ''
echo "++++++++++++++++++++++++++++"${SUBDIRECTORY}" species++++++++++++++++++++++++++++"
if [ ! -d ${WORKDIR}/${OUTPUT}/${SUBDIRECTORY} ] ; then
mkdir ${WORKDIR}/${OUTPUT}/${SUBDIRECTORY}
echo "${OUTPUT}/${SUBDIRECTORY} directory created"
fi
for itype in ${listtype} ; do
if [ -f ${WORKDIR}/${INPUT}/${SUBDIRECTORY}/*.${itype}.in ] ; then
cp ${WORKDIR}/${INPUT}/${SUBDIRECTORY}/*.${itype}.in ${WORKDIR}/${OUTPUT}/${SUBDIRECTORY}
echo " Copy the ${INPUT}/${SUBDIRECTORY}/${itype}.in file in the ${OUTPUT}/${SUBDIRECTORY} directory"
fi
done
NUMBERSPECIES=`expr ${SUBDIRECTORY} | sed -e "s/\([A-Z][a-z]*\)/ \1 /g" | sed 's/\([1-9]\)//g' | wc -w`
SPECIES=`expr ${SUBDIRECTORY} | sed -e "s/\([A-Z][a-z]*\)/ \1 /g" | sed 's/\([1-9]\)//g'`
echo " There are "${NUMBERSPECIES}" species. These ones are: "${SPECIES}
for ISPECIES in ${SPECIES} ; do
LISTATOMICDATA=`ls ${ALLATOMICDATA} | grep "[0-9][0-9][0-9]-${ISPECIES}\/" | grep "${ATOMICDATA}"`
if [ ${argument3} == 'clean' ] ; then
rm -f ${WORKDIR}/${OUTPUT}/${SUBDIRECTORY}/${SUBDIRECTORY}.pseudo.in
rm -f ${WORKDIR}/${OUTPUT}/${SUBDIRECTORY}/${ISPECIES}.pseudo.in
rm -f ${WORKDIR}/${OUTPUT}/${SUBDIRECTORY}/*.out
rm -f ${WORKDIR}/${OUTPUT}/${SUBDIRECTORY}/*.log
rm -f ${WORKDIR}/${OUTPUT}/${SUBDIRECTORY}/*.tmp
elif [ -f ${WORKDIR}/${OUTPUT}/${SUBDIRECTORY}/${ISPECIES}.pseudo.in ] ; then
echo " There is already a ${WORKDIR}/${OUTPUT}/${SUBDIRECTORY}/${ISPECIES}.pseudo.in file "
echo " Clean or save this directory before installing new atomic data "
exit 1
else
for IATOMICDATA in ${LISTATOMICDATA} ; do
echo "${IATOMICDATA}" >> ${WORKDIR}/${OUTPUT}/${SUBDIRECTORY}/${ISPECIES}.pseudo.in
echo " GANDALF found the ${IATOMICDATA} atomic data"
done
echo " All the atomic data file names for ${ISPECIES} are stored in the ${OUTPUT}/${SUBDIRECTORY}/${ISPECIES}.pseudo.in file"
fi
done
#End loop on species
# ==================
done
echo "############################## DONE #######################################"
|
