@@ -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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