msiron commited on
Commit
b88325e
·
1 Parent(s): 33df548

var name fix

Browse files
Files changed (1) hide show
  1. app.py +5 -5
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 = entries_df[train_df["functional"] == "pbe"]
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  elif functional == "PBESol":
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- entries_df = entries_df[train_df["functional"] == "pbe"]
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  elif functional == "SCAN":
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- entries_df = entries_df[train_df["functional"] == "pbe"]
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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
@@ -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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- elemental_entries = [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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  # 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)