From f2935679768698994e9a7f1d708e625fe86ced23 Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Thu, 22 Aug 2024 11:45:23 +0200 Subject: [PATCH] fix cast df_energies as float in cp2k parse_energy_file --- src/pymatgen/io/cp2k/outputs.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/src/pymatgen/io/cp2k/outputs.py b/src/pymatgen/io/cp2k/outputs.py index e8f8339a8b0..3f7a6e69fa3 100644 --- a/src/pymatgen/io/cp2k/outputs.py +++ b/src/pymatgen/io/cp2k/outputs.py @@ -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}