def test_basis_set_parser_gaussian(tmpdir):
tmpdir.chdir()
fpath = tmpdir.join('augtz.gaussian')
fpath.write(AUGTZ_GAUSSIAN)
bsd = BasisSet.from_file(str(fpath), fmt='gaussian')
assert isinstance(bsd, dict)
assert 'H' in bsd.keys()
assert 'Li' in bsd.keys()
assert 'Be' in bsd.keys()
assert isinstance(bsd['H'], BasisSet)
assert isinstance(bsd['Li'], BasisSet)
assert isinstance(bsd['Be'], BasisSet)
assert bsd['H'].nf() == 9
assert bsd['Li'].nf() == 23
assert bsd['Be'].nf() == 23
def test_basis_set_parser_molpro(tmpdir):
tmpdir.chdir()
fpath = tmpdir.join('augtz.molpro')
fpath.write(AUGTZ_MOLPRO)
bsd = BasisSet.from_file(str(fpath), fmt='molpro')
assert isinstance(bsd, dict)
assert 'H' in bsd.keys()
assert 'Li' in bsd.keys()
assert 'Be' in bsd.keys()
assert isinstance(bsd['H'], BasisSet)
assert isinstance(bsd['Li'], BasisSet)
assert isinstance(bsd['Be'], BasisSet)
assert bsd['H'].nf() == 9
assert bsd['Li'].nf() == 23
assert bsd['Be'].nf() == 23
def bsconvert():
'''
CLI script to convert between different basis set formats
'''
parser = ArgumentParser(
description='Convert basis set between formats of different programs')
parser.add_argument("filename",
help="file name with a basis set, default='pickle'")
parser.add_argument(
"-from",
"--inputformat",
choices=["gamessus", "gaussian", "json", "molpro", "pickle"],
help="Basis set input format",
default="pickle")
parser.add_argument("-to",
"--outputformat",
choices=[
"cfour", "dalton", "gamessus", "gaussian", "json",
"molpro", "nwchem", "pickle"
],
help="Basis set output format",
default="molpro")
parser.add_argument('-o', '--output', help='name of the output file')
args = parser.parse_args()
name = os.path.splitext(args.filename)[0]
if args.inputformat == "pickle":
bsets = BasisSet.from_pickle(args.filename)
elif args.inputformat == "json":
bsets = BasisSet.from_json(args.filename)
else:
bsets = BasisSet.from_file(fname=args.filename,
fmt=args.inputformat,
name=name)
if args.outputformat == "pickle":
if isinstance(bsets, dict):
for elem, bset in bsets.items():
bset.to_pickle(name + '_' + elem + '.pkl')
elif isinstance(bsets, BasisSet):
bsets.to_pickle(name + '_' + bsets.element + '.pkl')
else:
writer_name = "to_" + args.outputformat
writer_objs = []
if isinstance(bsets, dict):
for elem, bset in bsets.items():
writer_objs.append(getattr(bset, writer_name))
elif isinstance(bsets, BasisSet):
writer_objs.append(getattr(bsets, writer_name))
else:
raise ValueError('Something went wrong')
if args.output:
fobj = open(args.output, 'w')
else:
fobj = sys.stdout
for writer in writer_objs:
print(writer(), file=fobj)