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")