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, [[2, 4, 6]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.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]]))
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, [[2, 4, 6]])
self.assertEqual(kpoints.style, Kpoints.supported_modes.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)
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)
