def testnoparseGaussian_Gaussian09_coeffs_zip(filename):
"""This is a test for a Gaussian file with more than 999 basis functions.
The log file is too big, so we are just including a section. Before
parsing, we set some attributes of the parser so that it all goes smoothly.
"""
d = Gaussian(filename)
d.logger.setLevel(logging.ERROR)
d.nmo = 5
d.nbasis = 1128
logfile = d.parse()
assert logfile.data.mocoeffs[0].shape == (5, 1128)
assert logfile.data.aonames[-1] == "Ga71_19D-2"
assert logfile.data.aonames[0] == "Mn1_1S"
def testnoparseGaussian_Gaussian09_coeffs_zip(filename):
"""This is a test for a Gaussian file with more than 999 basis functions.
The log file is too big, so we are just including a section. Before
parsing, we set some attributes of the parser so that it all goes smoothly.
"""
d = Gaussian(filename)
d.logger.setLevel(logging.ERROR)
d.nmo = 5
d.nbasis = 1128
logfile = d.parse()
assert logfile.data.mocoeffs[0].shape == (5, 1128)
assert logfile.data.aonames[-1] == "Ga71_19D-2"
assert logfile.data.aonames[0] == "Mn1_1S"
def testnoparseGaussian_Gaussian09_coeffs_log(filename):
"""This is a test for a Gaussian file with more than 999 basis functions.
The log file is too big, so we are just including a section. Before
parsing, we set some attributes of the parser so that it all goes smoothly.
"""
parser = Gaussian(os.path.join(__filedir__, filename))
parser.logger.setLevel(logging.ERROR)
parser.nmo = 5
parser.nbasis = 1128
data = parser.parse()
assert data.mocoeffs[0].shape == (5, 1128)
assert data.aonames[-1] == "Ga71_19D-2"
assert data.aonames[0] == "Mn1_1S"
