Python MaterialsProjectCompatibility.get_explanation_dict示例

示例#1

文件： test_compatibility.py 项目： fraricci/pymatgen

 def test_get_explanation_dict(self):
     compat = MaterialsProjectCompatibility(check_potcar_hash=False)
     entry = ComputedEntry(
         'Fe2O3', -1, 0.0,
         parameters={'is_hubbard': True, 'hubbards': {'Fe': 5.3, 'O': 0},
                     'run_type': 'GGA+U',
                     'potcar_spec': [{'titel': 'PAW_PBE Fe_pv 06Sep2000',
                                      'hash': '994537de5c4122b7f1b77fb604476db4'},
                                     {'titel': 'PAW_PBE O 08Apr2002',
                                      'hash': "7a25bc5b9a5393f46600a4939d357982"}]})
     d = compat.get_explanation_dict(entry)
     self.assertEqual('MPRelaxSet Potcar Correction', d["corrections"][0][
         "name"])

示例#2

文件： test_compatibility.py 项目： zhuruijie16/pymatgen

 def test_get_explanation_dict(self):
     compat = MaterialsProjectCompatibility(check_potcar_hash=False)
     entry = ComputedEntry(
         'Fe2O3', -1, 0.0,
         parameters={'is_hubbard': True, 'hubbards': {'Fe': 5.3, 'O': 0},
                     'run_type': 'GGA+U',
                     'potcar_spec': [{'titel': 'PAW_PBE Fe_pv 06Sep2000',
                                      'hash': '994537de5c4122b7f1b77fb604476db4'},
                                     {'titel': 'PAW_PBE O 08Apr2002',
                                      'hash': "7a25bc5b9a5393f46600a4939d357982"}]})
     d = compat.get_explanation_dict(entry)
     self.assertEqual('MPRelaxSet Potcar Correction', d["corrections"][0][
         "name"])