diff --git a/README.md b/README.md index ca2e8223..c41a0404 100644 --- a/README.md +++ b/README.md @@ -1,4 +1,6 @@ -quantum_package +Quantum package =============== -Set of quantum chemistry programs and libraries +Set of quantum chemistry programs and libraries. + + diff --git a/scripts/prepare_module.sh b/scripts/prepare_module.sh new file mode 100755 index 00000000..ab41fbc4 --- /dev/null +++ b/scripts/prepare_module.sh @@ -0,0 +1,14 @@ +#!/bin/bash + +# Checks if all the other module directories are properly linked in the +# current directory. If not, the links are created. + +for dir in $@ +do + if [[ ! -h $dir ]] ; + then + ln -s ../$dir $dir + fi +done + + diff --git a/scripts/save_current_mos.sh b/scripts/save_current_mos.sh new file mode 100755 index 00000000..acf740ae --- /dev/null +++ b/scripts/save_current_mos.sh @@ -0,0 +1,39 @@ +#!/bin/bash + +EZFIO=$1 + +if [[ -z ${EZFIO} ]] +then + echo "Error in $0" + exit 1 +fi + +if [[ ! -f ${EZFIO}/mo_basis/mo_label ]] +then + LABEL='no_label' +else + LABEL=$(head -1 ${EZFIO}/mo_basis/mo_label) +fi + +DESTINATION="save/mo_basis/${LABEL}" + +cd ${EZFIO} + +if [[ ! -d save/mo_basis ]] +then + mkdir -p save/mo_basis +fi + +BACKUP=${DESTINATION}.old +if [[ -d ${BACKUP} ]] +then + rm -rf ${BACKUP} +fi + +if [[ -d ${DESTINATION} ]] +then + mv ${DESTINATION} ${BACKUP} +fi + +cp -r mo_basis ${DESTINATION} +