msiron commited on
Commit
fd468f8
·
1 Parent(s): d1aaae2

pbe functional fix

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Files changed (1) hide show
  1. app.py +2 -2
app.py CHANGED
@@ -116,14 +116,14 @@ def create_phase_diagram(
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  # Fetch all entries from the Materials Project database
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  def get_energy_correction(energy_correction, row):
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- if energy_correction == "Database specific, or MP2020" and map_functional[functional] == 'pbe':
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  print('applying MP corrections')
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  return (
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  row["energy_corrected"] - row["energy"]
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  if not np.isnan(row["energy_corrected"])
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  else 0
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  )
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- elif energy_correction == "The 110 PBE Method" and map_functional[functional] == 'pbe':
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  print('applying PBE110 corrections')
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  return row["energy"] * 1.1-row['energy']
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  elif map_functional[functional] != 'pbe':
 
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  # Fetch all entries from the Materials Project database
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  def get_energy_correction(energy_correction, row):
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+ if energy_correction == "Database specific, or MP2020" and functional == 'PBE':
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  print('applying MP corrections')
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  return (
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  row["energy_corrected"] - row["energy"]
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  if not np.isnan(row["energy_corrected"])
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  else 0
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  )
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+ elif energy_correction == "The 110 PBE Method" and functional == 'PBE':
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  print('applying PBE110 corrections')
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  return row["energy"] * 1.1-row['energy']
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  elif map_functional[functional] != 'pbe':