class MITMaterialsProjectVaspInputSetTest(unittest.TestCase):
def setUp(self):
filepath = os.path.join(test_dir, 'POSCAR')
poscar = Poscar.from_file(filepath)
self.struct = poscar.struct
self.mitparamset = MITVaspInputSet()
self.mithseparamset = MITHSEVaspInputSet()
self.paramset = MaterialsProjectVaspInputSet()
def test_get_potcar_symbols(self):
syms = self.paramset.get_potcar_symbols(self.struct)
self.assertEquals(syms, ['Fe_pv', 'P', 'O'])
def test_get_incar(self):
incar = self.paramset.get_incar(self.struct)
self.assertEqual(incar['LDAUU'], [5.3, 0, 0])
self.assertAlmostEqual(incar['EDIFF'], 0.0012)
incar = self.mitparamset.get_incar(self.struct)
self.assertEqual(incar['LDAUU'], [4.0, 0, 0])
self.assertAlmostEqual(incar['EDIFF'], 0.0012)
si = 14
coords = list()
coords.append(array([0, 0, 0]))
coords.append(array([0.75, 0.5, 0.75]))
#Silicon structure for testing.
latt = Lattice(array([[ 3.8401979337, 0.00, 0.00], [1.9200989668, 3.3257101909, 0.00], [0.00, -2.2171384943, 3.1355090603]]))
struct = Structure(latt, [si, si], coords)
incar = incar = self.paramset.get_incar(struct)
self.assertNotIn("LDAU", incar)
incar = self.mithseparamset.get_incar(self.struct)
self.assertTrue(incar['LHFCALC'])
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
lattice = Lattice([[ 3.8401979337, 0.00, 0.00], [1.9200989668, 3.3257101909, 0.00], [0.00, -2.2171384943, 3.1355090603]])
struct = Structure(lattice, ["Fe", "Mn"], coords)
incar = self.paramset.get_incar(struct)
self.assertNotIn('LDAU', incar)
struct = Structure(lattice, ["Fe", "F"], coords)
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [5.3, 0])
self.assertEqual(incar['MAGMOM'], [5, 0.6])
#Make sure this works with species.
struct = Structure(lattice, ["Fe2+", "O2-"], coords)
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [5.3, 0])
struct = Structure(lattice, ["Fe", "Mn"], coords, site_properties={'magmom':(5.2, -4.5)})
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [5.2, -4.5])
struct = Structure(lattice, [Specie("Fe", 2, {'spin':4.1}), "Mn"], coords)
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [4.1, 5])
def test_get_kpoints(self):
kpoints = self.paramset.get_kpoints(self.struct)
self.assertEquals(kpoints.kpts, [[2, 4, 6]])
self.assertEquals(kpoints.style, 'Monkhorst')
kpoints = self.mitparamset.get_kpoints(self.struct)
self.assertEquals(kpoints.kpts, [[2, 4, 4]])
self.assertEquals(kpoints.style, 'Monkhorst')
class MITMaterialsProjectVaspInputSetTest(unittest.TestCase):
def setUp(self):
filepath = os.path.join(test_dir, 'POSCAR')
poscar = Poscar.from_file(filepath)
self.struct = poscar.structure
self.mitparamset = MITVaspInputSet()
self.mithseparamset = MITHSEVaspInputSet()
self.paramset = MaterialsProjectVaspInputSet()
self.userparamset = MaterialsProjectVaspInputSet(
{'MAGMOM': {"Fe": 10, "S": -5, "Mn3+": 100}}
)
self.mitggaparam = MITGGAVaspInputSet()
def test_get_potcar_symbols(self):
syms = self.paramset.get_potcar_symbols(self.struct)
self.assertEquals(syms, ['Fe_pv', 'P', 'O'])
def test_get_incar(self):
incar = self.paramset.get_incar(self.struct)
self.assertEqual(incar['LDAUU'], [5.3, 0, 0])
self.assertAlmostEqual(incar['EDIFF'], 0.0012)
incar = self.mitparamset.get_incar(self.struct)
self.assertEqual(incar['LDAUU'], [4.0, 0, 0])
self.assertAlmostEqual(incar['EDIFF'], 0.0012)
incar_gga = self.mitggaparam.get_incar(self.struct)
self.assertNotIn("LDAU", incar_gga)
si = 14
coords = list()
coords.append(array([0, 0, 0]))
coords.append(array([0.75, 0.5, 0.75]))
#Silicon structure for testing.
latt = Lattice(array([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]]))
struct = Structure(latt, [si, si], coords)
incar = self.paramset.get_incar(struct)
self.assertNotIn("LDAU", incar)
incar = self.mithseparamset.get_incar(self.struct)
self.assertTrue(incar['LHFCALC'])
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
lattice = Lattice([[3.8401979337, 0.00, 0.00],
[1.9200989668, 3.3257101909, 0.00],
[0.00, -2.2171384943, 3.1355090603]])
struct = Structure(lattice, ["Fe", "Mn"], coords)
incar = self.paramset.get_incar(struct)
self.assertNotIn('LDAU', incar)
#check fluorides
struct = Structure(lattice, ["Fe", "F"], coords)
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [5.3, 0])
self.assertEqual(incar['MAGMOM'], [5, 0.6])
struct = Structure(lattice, ["Fe", "F"], coords)
incar = self.mitparamset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [4.0, 0])
#Make sure this works with species.
struct = Structure(lattice, ["Fe2+", "O2-"], coords)
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [5.3, 0])
struct = Structure(lattice, ["Fe", "Mn"], coords,
site_properties={'magmom': (5.2, -4.5)})
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [5.2, -4.5])
struct = Structure(lattice, [Specie("Fe", 2, {'spin':4.1}), "Mn"],
coords)
incar = self.paramset.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [4.1, 5])
struct = Structure(lattice, ["Mn3+", "Mn4+"], coords)
incar = self.mitparamset.get_incar(struct)
self.assertEqual(incar['MAGMOM'], [4, 3])
self.assertEqual(self.userparamset.get_incar(struct)['MAGMOM'],
[100, 0.6])
#sulfide vs sulfate test
coords = list()
coords.append([0, 0, 0])
coords.append([0.75, 0.5, 0.75])
coords.append([0.25, 0.5, 0])
struct = Structure(lattice, ["Fe", "Fe", "S"], coords)
incar = self.mitparamset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [1.9, 0])
#Make sure Matproject sulfides are ok.
self.assertNotIn('LDAUU', self.paramset.get_incar(struct))
struct = Structure(lattice, ["Fe", "S", "O"], coords)
incar = self.mitparamset.get_incar(struct)
self.assertEqual(incar['LDAUU'], [4.0, 0, 0])
#Make sure Matproject sulfates are ok.
self.assertEqual(self.paramset.get_incar(struct)['LDAUU'], [5.3, 0, 0])
self.assertEqual(self.userparamset.get_incar(struct)['MAGMOM'],
[10, -5, 0.6])
def test_get_kpoints(self):
kpoints = self.paramset.get_kpoints(self.struct)
self.assertEquals(kpoints.kpts, [[2, 4, 6]])
self.assertEquals(kpoints.style, 'Monkhorst')
kpoints = self.mitparamset.get_kpoints(self.struct)
self.assertEquals(kpoints.kpts, [[2, 4, 6]])
self.assertEquals(kpoints.style, 'Monkhorst')
def test_to_from_dict(self):
self.mitparamset = MITVaspInputSet()
self.mithseparamset = MITHSEVaspInputSet()
self.paramset = MaterialsProjectVaspInputSet()
self.userparamset = MaterialsProjectVaspInputSet(
{'MAGMOM': {"Fe": 10, "S": -5, "Mn3+": 100}}
)
dec = PMGJSONDecoder()
d = self.mitparamset.to_dict
v = dec.process_decoded(d)
self.assertEqual(type(v), MITVaspInputSet)
d = self.mitggaparam.to_dict
v = dec.process_decoded(d)
self.assertEqual(type(v), MITGGAVaspInputSet)
d = self.mithseparamset.to_dict
v = dec.process_decoded(d)
self.assertEqual(type(v), MITHSEVaspInputSet)
d = self.paramset.to_dict
v = dec.process_decoded(d)
self.assertEqual(type(v), MaterialsProjectVaspInputSet)
d = self.userparamset.to_dict
v = dec.process_decoded(d)
self.assertEqual(type(v), MaterialsProjectVaspInputSet)
self.assertEqual(v.incar_settings["MAGMOM"],
{"Fe": 10, "S": -5, "Mn3+": 100})