def test_load_number_scans(self): """ Ensures proper scan angle found in Gaussian scan job """ log = GaussianLog( os.path.join(self.data_path, 'isobutanolQOOH_scan.log')) self.assertAlmostEqual(log._load_number_scans(), 36)
def test_load_scan_with_freq(self): """ Ensures that the length of enegies with hr scans and freq calc is correct """ log = GaussianLog(os.path.join(self.data_path, 'hr_scan_with_freq.log')) self.assertAlmostEqual(log._load_number_scans(), 36) self.assertAlmostEqual(log._load_scan_angle(), 10.0) vlist, _ = log.load_scan_energies() self.assertEqual(len(vlist), 37)