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 = GaussianMolPM6(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 = 'pm6', 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 = GaussianMolPM6(mol1, qm.settings)