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