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undo unrelated changes
1 parent 2ecdb75 commit b622cbd

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Lines changed: 5 additions & 35 deletions

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mp_api/client/mprester.py

Lines changed: 5 additions & 35 deletions
Original file line numberDiff line numberDiff line change
@@ -783,22 +783,17 @@ def get_entries(
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def get_pourbaix_entries(
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self,
786-
chemsys: str | list[str] | list[ComputedEntry | ComputedStructureEntry],
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chemsys: str | list,
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solid_compat="MaterialsProject2020Compatibility",
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use_gibbs: Literal[300] | None = None,
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):
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"""A helper function to get all entries necessary to generate
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a Pourbaix diagram from the rest interface.
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Args:
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chemsys (str or [str] or Computed(Structure)Entry):
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Chemical system string comprising element
794+
chemsys (str or [str]): 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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Can also be a list of Computed(Structure)Entry objects to allow
800-
for adding extra calculation data to the Pourbaix Diagram.
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If this is set, the chemsys will be inferred from the entries.
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solid_compat: Compatibility scheme used to pre-process solid DFT energies prior
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to applying aqueous energy adjustments. May be passed as a class (e.g.
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MaterialsProject2020Compatibility) or an instance
@@ -821,27 +816,6 @@ def get_pourbaix_entries(
821816
)
822817
from pymatgen.entries.computed_entries import ComputedEntry
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824-
thermo_types = ["GGA_GGA+U"]
825-
user_entries: list[ComputedEntry | ComputedStructureEntry] = []
826-
if isinstance(chemsys, list) and all(
827-
isinstance(v, ComputedEntry | ComputedStructureEntry) for v in chemsys
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):
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user_entries = [ce.copy() for ce in chemsys]
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831-
elements = set()
832-
for entry in user_entries:
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elements.update(entry.elements)
834-
chemsys = [ele.name for ele in elements]
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user_run_types = set(
837-
[
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entry.parameters.get("run_type", "unknown").lower()
839-
for entry in user_entries
840-
]
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)
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if any("r2scan" in rt for rt in user_run_types):
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thermo_types = ["GGA_GGA+U_R2SCAN"]
844-
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if solid_compat == "MaterialsProjectCompatibility":
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solid_compat = MaterialsProjectCompatibility()
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elif solid_compat == "MaterialsProject2020Compatibility":
@@ -877,13 +851,9 @@ def get_pourbaix_entries(
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# TODO - would be great if the commented line below would work
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# However for some reason you cannot process GibbsComputedStructureEntry with
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# MaterialsProjectAqueousCompatibility
880-
ion_ref_entries = (
881-
self.get_entries_in_chemsys(
882-
list([str(e) for e in ion_ref_elts] + ["O", "H"]),
883-
additional_criteria={"thermo_types": thermo_types}
884-
# use_gibbs=use_gibbs
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)
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+ user_entries
854+
ion_ref_entries = self.get_entries_in_chemsys(
855+
list([str(e) for e in ion_ref_elts] + ["O", "H"]),
856+
# use_gibbs=use_gibbs
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)
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# suppress the warning about supplying the required energies; they will be calculated from the

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