Exemplos de GaussianLog._load_number_scans em Python

Exemplo n.º 1

Arquivo: gaussianTest.py Projeto: shihchengli/RMG-Py

 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)

Exemplo n.º 2

Arquivo: gaussianTest.py Projeto: trollchu/RMG-Py

 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)