def test_scan(self): gau = GaussianOutput(os.path.join(test_dir, "so2_scan.log")) d = gau.read_scan() self.assertAlmostEqual(-548.02102, d["energies"][-1]) self.assertEqual(len(d["coords"]), 1) self.assertEqual(len(d["energies"]), len(gau.energies)) self.assertEqual(len(d["energies"]), 21) gau = GaussianOutput(os.path.join(test_dir, "so2_scan_opt.log")) self.assertEqual(21, len(gau.opt_structures)) d = gau.read_scan() self.assertAlmostEqual(-548.02336, d["energies"][-1]) self.assertEqual(len(d["coords"]), 2) self.assertEqual(len(d["energies"]), 21) self.assertAlmostEqual(1.60000, d["coords"]["DSO"][6]) self.assertAlmostEqual(124.01095, d["coords"]["ASO"][2]) gau = GaussianOutput(os.path.join(test_dir, "H2O_scan_G16.out")) self.assertEqual(21, len(gau.opt_structures)) coords = [ [0.000000, 0.000000, 0.094168], [0.000000, 0.815522, -0.376673], [0.000000, -0.815522, -0.376673], ] self.assertAlmostEqual(gau.opt_structures[-1].cart_coords.tolist(), coords) d = gau.read_scan() self.assertAlmostEqual(-0.00523, d["energies"][-1]) self.assertEqual(len(d["coords"]), 3) self.assertEqual(len(d["energies"]), 21) self.assertAlmostEqual(0.94710, d["coords"]["R1"][6]) self.assertAlmostEqual(0.94277, d["coords"]["R2"][17])
def test_scan(self): gau = GaussianOutput(os.path.join(test_dir, "so2_scan.log")) d = gau.read_scan() self.assertAlmostEqual(-548.02102, d["energies"][-1]) self.assertEqual(len(d["coords"]), 1) self.assertEqual(len(d["energies"]), len(gau.energies)) self.assertEqual(len(d["energies"]), 21)
def test_scan(self): gau = GaussianOutput(os.path.join(test_dir, "so2_scan.log")) d = gau.read_scan() self.assertAlmostEqual(-548.02102, d["energies"][-1]) self.assertEqual(len(d["coords"]), 1) self.assertEqual(len(d["energies"]), len(gau.energies)) self.assertEqual(len(d["energies"]), 21)