def test_to_from_dict(self):
self.mitparamset = MITVaspInputSet()
self.mithseparamset = MITHSEVaspInputSet()
self.paramset = MPVaspInputSet()
self.userparamset = MPVaspInputSet(
user_incar_settings={'MAGMOM': {
"Fe": 10,
"S": -5,
"Mn3+": 100
}})
d = self.mitparamset.to_dict
v = dec.process_decoded(d)
self.assertEqual(v.incar_settings["LDAUU"]["O"]["Fe"], 4)
d = self.mitggaparam.to_dict
v = dec.process_decoded(d)
self.assertNotIn("LDAUU", v.incar_settings)
d = self.mithseparamset.to_dict
v = dec.process_decoded(d)
self.assertEqual(v.incar_settings["LHFCALC"], True)
d = self.paramset.to_dict
v = dec.process_decoded(d)
self.assertEqual(v.incar_settings["LDAUU"]["O"]["Fe"], 5.3)
d = self.userparamset.to_dict
v = dec.process_decoded(d)
#self.assertEqual(type(v), MPVaspInputSet)
self.assertEqual(v.incar_settings["MAGMOM"], {
"Fe": 10,
"S": -5,
"Mn3+": 100
})
def test_to_from_dict(self):
self.mitparamset = MITVaspInputSet()
self.mithseparamset = MITHSEVaspInputSet()
self.paramset = MPVaspInputSet()
self.userparamset = MPVaspInputSet(
{'MAGMOM': {
"Fe": 10,
"S": -5,
"Mn3+": 100
}})
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), MPVaspInputSet)
d = self.userparamset.to_dict
v = dec.process_decoded(d)
self.assertEqual(type(v), MPVaspInputSet)
self.assertEqual(v.incar_settings["MAGMOM"], {
"Fe": 10,
"S": -5,
"Mn3+": 100
})
def setUp(self):
filepath = os.path.join(test_dir, 'POSCAR')
poscar = Poscar.from_file(filepath)
self.struct = poscar.structure
self.mitparamset = MITVaspInputSet()
self.mitparamset_unsorted = MITVaspInputSet(sort_structure=False)
self.mithseparamset = MITHSEVaspInputSet()
self.paramset = MPVaspInputSet()
self.userparamset = MPVaspInputSet(
user_incar_settings={'MAGMOM': {
"Fe": 10,
"S": -5,
"Mn3+": 100
}})
self.mitggaparam = MITGGAVaspInputSet()
self.mpstaticparamset = MPStaticVaspInputSet()
self.mpnscfparamsetu = MPNonSCFVaspInputSet({"NBANDS": 50},
mode="Uniform")
self.mpnscfparamsetl = MPNonSCFVaspInputSet({"NBANDS": 60},
mode="Line")
self.mphseparamset = MPHSEVaspInputSet()
self.mpbshseparamsetl = MPBSHSEVaspInputSet(mode="Line")
self.mpbshseparamsetu = MPBSHSEVaspInputSet(
mode="Uniform", added_kpoints=[[0.5, 0.5, 0.0]])
self.mpdielparamset = MPStaticDielectricDFPTVaspInputSet()
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 = MPVaspInputSet()
self.userparamset = MPVaspInputSet(
{'MAGMOM': {
"Fe": 10,
"S": -5,
"Mn3+": 100
}})
self.mitggaparam = MITGGAVaspInputSet()
self.mpstaticparamset = MPStaticVaspInputSet()
self.mpnscfparamsetu = MPNonSCFVaspInputSet({"NBANDS": 50},
mode="Uniform")
self.mpnscfparamsetl = MPNonSCFVaspInputSet({"NBANDS": 60},
mode="Line")
