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CPU Upgrade
pbe functional fix
Browse files
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
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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
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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':
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