def setUp(self):
"""
A function run before each unit test in this class.
"""
if not os.path.exists(qm.settings.fileStore):
os.makedirs(qm.settings.fileStore)
self.qmmol1 = GaussianMolPM3(mol1, qm.settings)
def setUp(self):
"""
A function run before each unit test in this class.
"""
RMGpy_path = os.path.normpath(os.path.join(getPath(),'..'))
qm = QMCalculator(software = 'gaussian',
method = 'pm3',
fileStore = os.path.join(RMGpy_path, 'testing', 'qm', 'QMfiles'),
scratchDirectory = os.path.join(RMGpy_path, 'testing', 'qm', 'QMscratch'),
)
if not os.path.exists(qm.settings.fileStore):
os.makedirs(qm.settings.fileStore)
self.qmmol1 = GaussianMolPM3(mol1, qm.settings)