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)
