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mirror of https://github.com/LCPQ/quantum_package synced 2024-06-22 05:02:15 +02:00

Suport pseudo in qp_create

This commit is contained in:
Thomas Applencourt 2015-05-02 13:43:59 +02:00
parent e5096621f2
commit f17cccf38e

View File

@ -43,5 +43,13 @@ then
exit 1
fi
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
#${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
pseudo="$1"
shift
if [[ -z $pseudo ]]
then
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}"
else
${EMSL_API_ROOT}/EMSL_api.py get_basis_data --treat_l --save --path="${tmpfile}" --basis="${basis}" --db_path="${EMSL_API_ROOT}/db/Pseudo.db"
fi