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Runtime error
Runtime error
var name fix
Browse files
app.py
CHANGED
@@ -42,11 +42,11 @@ def create_phase_diagram(
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# Filter entries based on functional
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if functional == "PBE":
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entries_df =
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elif functional == "PBESol":
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entries_df =
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elif functional == "SCAN":
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entries_df =
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isubset = lambda x: set(x).issubset(element_list)
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isintersection = lambda x: len(set(x).intersection(element_list)) > 0
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@@ -72,8 +72,8 @@ def create_phase_diagram(
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)
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for n, row in entries_df.iterrows()
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]
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# Fetch elemental entries (they are usually GGA calculations)
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-
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if finite_temp:
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entries = GibbsComputedStructureEntry.from_entries(entries)
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# Filter entries based on functional
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if functional == "PBE":
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entries_df = train_df[train_df["functional"] == "pbe"]
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elif functional == "PBESol":
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entries_df = train_df[train_df["functional"] == "pbesol"]
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elif functional == "SCAN":
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entries_df = train_df[train_df["functional"] == "scan"]
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isubset = lambda x: set(x).issubset(element_list)
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isintersection = lambda x: len(set(x).intersection(element_list)) > 0
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)
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for n, row in entries_df.iterrows()
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]
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# TODO: Fetch elemental entries (they are usually GGA calculations)
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# entries.extend([e for e in entries if e.composition.is_element])
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if finite_temp:
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entries = GibbsComputedStructureEntry.from_entries(entries)
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