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Commit 801c05c

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munrojm
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Clarify chemsys description in docstring
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mp_api/client/mprester.py

Lines changed: 9 additions & 9 deletions
Original file line numberDiff line numberDiff line change
@@ -949,9 +949,7 @@ def get_ion_reference_data(self) -> list[dict]:
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query={"project": "ion_ref_data"},
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fields=["identifier", "formula", "data"],
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paginate=True,
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).get(
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"data"
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) # type: ignore
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).get("data") # type: ignore
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def get_ion_reference_data_for_chemsys(self, chemsys: str | list) -> list[dict]:
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"""Download aqueous ion reference data used in the construction of Pourbaix diagrams.
@@ -1135,15 +1133,15 @@ def get_entries_in_chemsys(
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):
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"""Helper method to get a list of ComputedEntries in a chemical system.
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For example, elements = ["Li", "Fe", "O"] will return a list of all
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entries in the Li-Fe-O chemical system, i.e., all LixOy,
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FexOy, LixFey, LixFeyOz, Li, Fe and O phases. Extremely useful for
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creating phase diagrams of entire chemical systems.
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entries in the parent Li-Fe-O chemical system, as well as all subsystems
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(i.e., all LixOy, FexOy, LixFey, LixFeyOz, Li, Fe and O phases). Extremely
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useful for creating phase diagrams of entire chemical systems.
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Note that by default this returns mixed GGA/GGA+U entries. For others,
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pass GGA/GGA+U/R2SCAN, or R2SCAN as thermo_types in additional_criteria.
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Args:
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elements (str or [str]): Chemical system string comprising element
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elements (str or [str]): Parent chemical system string comprising element
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symbols separated by dashes, e.g., "Li-Fe-O" or List of element
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symbols, e.g., ["Li", "Fe", "O"].
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use_gibbs: If None (default), DFT energy is returned. If a number, return
@@ -1230,8 +1228,10 @@ def get_bandstructure_by_material_id(
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Returns:
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bandstructure (Union[BandStructure, BandStructureSymmLine]): BandStructure or BandStructureSymmLine object
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"""
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return self.electronic_structure_bandstructure.get_bandstructure_from_material_id( # type: ignore
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material_id=material_id, path_type=path_type, line_mode=line_mode
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return (
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self.electronic_structure_bandstructure.get_bandstructure_from_material_id( # type: ignore
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material_id=material_id, path_type=path_type, line_mode=line_mode
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)
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)
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def get_dos_by_material_id(self, material_id: str):

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