class MITNEBVaspInputSetTest(unittest.TestCase): def setUp(self): filepath = os.path.join(test_dir, 'POSCAR') poscar = Poscar.from_file(filepath) self.struct = poscar.structure self.vis = MITNEBVaspInputSet(nimages=10, hubbard_off=True) def test_get_potcar_symbols(self): syms = self.vis.get_potcar_symbols(self.struct) self.assertEquals(syms, ['Fe', 'P', 'O']) def test_get_incar(self): incar = self.vis.get_incar(self.struct) self.assertNotIn("LDAUU", incar) self.assertAlmostEqual(incar['EDIFF'], 0.0012) def test_get_kpoints(self): kpoints = self.vis.get_kpoints(self.struct) self.assertEquals(kpoints.kpts, [[2, 4, 6]]) self.assertEquals(kpoints.style, 'Monkhorst') def test_to_from_dict(self): d = self.vis.to_dict v = dec.process_decoded(d) self.assertEqual(v.incar_settings["IMAGES"], 10)
class MITNEBVaspInputSetTest(unittest.TestCase): def setUp(self): filepath = os.path.join(test_dir, 'POSCAR') poscar = Poscar.from_file(filepath) self.struct = poscar.structure self.vis = MITNEBVaspInputSet(nimages=10, hubbard_off=True) def test_get_potcar_symbols(self): syms = self.vis.get_potcar_symbols(self.struct) self.assertEquals(syms, ['Fe', 'P', 'O']) def test_get_incar(self): incar = self.vis.get_incar(self.struct) self.assertNotIn("LDAUU", incar) self.assertAlmostEqual(incar['EDIFF'], 0.00005) def test_get_kpoints(self): kpoints = self.vis.get_kpoints(self.struct) self.assertEquals(kpoints.kpts, [[4, 4, 6]]) self.assertEquals(kpoints.style, 'Monkhorst') def test_to_from_dict(self): d = self.vis.to_dict v = dec.process_decoded(d) self.assertEqual(v.incar_settings["IMAGES"], 10) def test_write_inputs(self): c1 = [[0.5] * 3, [0.9] * 3] c2 = [[0.5] * 3, [0.9, 0.1, 0.1]] s1 = Structure(Lattice.cubic(5), ['Si', 'Si'], c1) s2 = Structure(Lattice.cubic(5), ['Si', 'Si'], c2) structs = [] for s in s1.interpolate(s2, 3, pbc=True): structs.append(Structure.from_sites(s.sites, to_unit_cell=True)) fc = self.vis._process_structures(structs)[2].frac_coords self.assertTrue(np.allclose(fc, [[0.5]*3,[0.9, 1.033333, 1.0333333]]))
class MITNEBVaspInputSetTest(unittest.TestCase): def setUp(self): filepath = os.path.join(test_dir, 'POSCAR') poscar = Poscar.from_file(filepath) self.struct = poscar.structure self.vis = MITNEBVaspInputSet(nimages=10, hubbard_off=True) def test_get_potcar_symbols(self): syms = self.vis.get_potcar_symbols(self.struct) self.assertEqual(syms, ['Fe', 'P', 'O']) def test_get_incar(self): incar = self.vis.get_incar(self.struct) self.assertNotIn("LDAUU", incar) self.assertAlmostEqual(incar['EDIFF'], 0.00005) def test_get_kpoints(self): kpoints = self.vis.get_kpoints(self.struct) self.assertEqual(kpoints.kpts, [[4, 4, 6]]) self.assertEqual(kpoints.style, 'Monkhorst') def test_to_from_dict(self): d = self.vis.as_dict() v = dec.process_decoded(d) self.assertEqual(v.incar_settings["IMAGES"], 10) def test_write_inputs(self): c1 = [[0.5] * 3, [0.9] * 3] c2 = [[0.5] * 3, [0.9, 0.1, 0.1]] s1 = Structure(Lattice.cubic(5), ['Si', 'Si'], c1) s2 = Structure(Lattice.cubic(5), ['Si', 'Si'], c2) structs = [] for s in s1.interpolate(s2, 3, pbc=True): structs.append(Structure.from_sites(s.sites, to_unit_cell=True)) fc = self.vis._process_structures(structs)[2].frac_coords self.assertTrue(np.allclose(fc, [[0.5]*3,[0.9, 1.033333, 1.0333333]]))
def setUp(self): filepath = os.path.join(test_dir, 'POSCAR') poscar = Poscar.from_file(filepath) self.struct = poscar.structure self.vis = MITNEBVaspInputSet(nimages=10, hubbard_off=True)