mirror of
https://github.com/LCPQ/quantum_package
synced 2024-06-22 05:02:15 +02:00
38 lines
788 B
Bash
38 lines
788 B
Bash
|
#!/bin/bash
|
||
|
|
#
|
||
|
|
# get_basis.sh <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.
|
||
|
|
#
|
||
|
|
|
||
|
|
export EMSL_API_ROOT="${QPACKAGE_ROOT}"/EMSL_Basis/
|
||
|
|
export PYTHONPATH="${EMSL_API_ROOT}":${PYTHONPATH}
|
||
|
|
|
||
|
|
basis="$1"
|
||
|
|
shift
|
||
|
|
atoms=""
|
||
|
|
|
||
|
|
for atom in $@
|
||
|
|
do
|
||
|
|
atoms+="--atom ${atom} "
|
||
|
|
done
|
||
|
|
|
||
|
|
tmpfile=$(tempfile)
|
||
|
|
if [[ $? -ne 0 ]]
|
||
|
|
then
|
||
|
|
echo "==================================================" 1>& 2
|
||
|
|
echo "Unable to create temporary file $tmpfile" 1>& 2
|
||
|
|
echo "==================================================" 1>& 2
|
||
|
|
echo "ERROR"
|
||
|
|
exit 1
|
||
|
|
fi
|
||
|
|
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --save --path="${tmpfile}" --basis="${basis}" $atoms
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|
||
|
|
|