|
69 | 69 |
|
70 | 70 | _EMMET_SETTINGS = EmmetSettings() |
71 | 71 | _MAPI_SETTINGS = MAPIClientSettings() |
| 72 | +DEFAULT_THERMOTYPE_CRITERIA = {"thermo_types": ["GGA_GGA+U"]} |
72 | 73 |
|
73 | 74 |
|
74 | 75 | class MPRester: |
@@ -880,7 +881,7 @@ def get_pourbaix_entries( |
880 | 881 | ion_ref_entries = ( |
881 | 882 | self.get_entries_in_chemsys( |
882 | 883 | list([str(e) for e in ion_ref_elts] + ["O", "H"]), |
883 | | - additional_criteria={"thermo_types": thermo_types} |
| 884 | + additional_criteria={"thermo_types": thermo_types}, |
884 | 885 | # use_gibbs=use_gibbs |
885 | 886 | ) |
886 | 887 | + user_entries |
@@ -1148,7 +1149,7 @@ def get_entries_in_chemsys( |
1148 | 1149 | inc_structure: bool | None = None, |
1149 | 1150 | property_data: list[str] | None = None, |
1150 | 1151 | conventional_unit_cell: bool = False, |
1151 | | - additional_criteria=None, |
| 1152 | + additional_criteria: dict = DEFAULT_THERMOTYPE_CRITERIA, |
1152 | 1153 | ): |
1153 | 1154 | """Helper method to get a list of ComputedEntries in a chemical system. |
1154 | 1155 | For example, elements = ["Li", "Fe", "O"] will return a list of all |
@@ -1212,8 +1213,7 @@ def get_entries_in_chemsys( |
1212 | 1213 | inc_structure=inc_structure, |
1213 | 1214 | property_data=property_data, |
1214 | 1215 | conventional_unit_cell=conventional_unit_cell, |
1215 | | - additional_criteria=additional_criteria |
1216 | | - or {"thermo_types": ["GGA_GGA+U"]}, |
| 1216 | + additional_criteria=additional_criteria or DEFAULT_THERMOTYPE_CRITERIA, |
1217 | 1217 | ) |
1218 | 1218 | ) |
1219 | 1219 |
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