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fix cast df_energies as float in cp2k parse_energy_file
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janosh committed Aug 22, 2024
1 parent 84e3a88 commit f293567
Showing 1 changed file with 1 addition and 1 deletion.
2 changes: 1 addition & 1 deletion src/pymatgen/io/cp2k/outputs.py
Original file line number Diff line number Diff line change
Expand Up @@ -1640,7 +1640,7 @@ def parse_energy_file(energy_file):
df_energies["kinetic_energy"] = df_energies["kinetic_energy"] * Ha_to_eV
df_energies["potential_energy"] = df_energies["potential_energy"] * Ha_to_eV
df_energies["conserved_quantity"] = df_energies["conserved_quantity"] * Ha_to_eV
df_energies.astype(float)
df_energies = df_energies.astype(float)
return {c: df_energies[c].to_numpy() for c in columns}


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