mirror of
https://github.com/LCPQ/quantum_package
synced 2024-12-23 12:56:14 +01:00
60 lines
1.4 KiB
Bash
Executable File
60 lines
1.4 KiB
Bash
Executable File
#!/bin/bash
|
|
#
|
|
# get_basis.sh <temp_file> <basis_name> <atom_list>...
|
|
#
|
|
# Uses the EMSL_api.py to get the basis set:
|
|
# https://github.com/TApplencourt/EMSL_Basis_Set_Exchange_Local
|
|
#
|
|
# Prints in stdout the name of a temporary file containing the basis set.
|
|
#
|
|
|
|
|
|
|
|
if [[ -z ${QP_ROOT} ]]
|
|
then
|
|
print "The QP_ROOT environment variable is not set."
|
|
print "Please reload the quantum_package.rc file."
|
|
exit -1
|
|
fi
|
|
|
|
|
|
export EMSL_API_ROOT="${QP_ROOT}"/install/emsl
|
|
|
|
tmpfile="$1"
|
|
shift
|
|
|
|
# Case insensitive basis in input
|
|
#basis=$( ${EMSL_API_ROOT}/EMSL_api.py list_basis | cut -d "'" -f 2 | grep -i "^${1}\$")
|
|
|
|
basis="$1"
|
|
shift
|
|
|
|
atoms=""
|
|
|
|
for atom in $@
|
|
do
|
|
atoms+="--atom ${atom} "
|
|
done
|
|
|
|
if [[ $? -ne 0 ]]
|
|
then
|
|
echo "==================================================" 1>& 2
|
|
echo "Unable to create temporary file $tmpfile" 1>& 2
|
|
echo "==================================================" 1>& 2
|
|
echo "ERROR"
|
|
exit 1
|
|
fi
|
|
|
|
pseudo="$1"
|
|
shift
|
|
|
|
if [[ -z $pseudo ]]
|
|
then
|
|
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
|
|
else
|
|
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
|
|
# echo ${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db" 1>&2
|
|
# echo $PWD/BASIS
|
|
fi
|
|
|