def test_get_all_basis_names_fail(tmp_path):
"""Test get_all_basis_names with bad data dir """
tmp_path = str(tmp_path) # Needed for python 3.5
with pytest.raises(FileNotFoundError,
match=r'JSON file .* does not exist'):
bse.get_all_basis_names(tmp_path)
# into the directory $NWCHEM_TOP/src/basis/libraries.bse
# to use, set the env. variable NWCHEM_BASIS_LIBRARY=$NWCHEM_TOP/src/basis/libraries.bse/
# Requires the installation of the python env. from
# https://github.com/MolSSI-BSE/basis_set_exchange
# See https://molssi-bse.github.io/basis_set_exchange/
#
# names changed
# def2-universal-jfit was weigend_coulomb_fitting
# dgauss-a1-dftjfit was dgauss_a1_dft_coulomb_fitting
# dgauss-a2-dftjfit was dgauss_a2_dft_coulomb_fitting
#
import basis_set_exchange as bse
from datetime import datetime
today = datetime.now().isoformat(timespec='minutes')
print(today)
all_bs = bse.get_all_basis_names()
md = bse.get_metadata()
for bas_name in all_bs:
#get version and list of elements
version_bs = md[bas_name]['latest_version']
elements_list = md[bas_name]['versions'][version_bs]['elements']
#open file
# get rid of asterisks
file_name = bas_name.replace("*", "s")
#get rid of parenthesis
file_name = file_name.replace("(", "")
file_name = file_name.replace(")", "")
#replace commas with underscore
file_name = file_name.replace(",", "_")
#replace whitespace with underscore
file_name = file_name.replace(" ", "_")
