From 12da1fe0d8cc957124f4a32beed0fb3c94c4674b Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 24 Jan 2025 12:42:41 +0000 Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- apax/utils/convert.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/apax/utils/convert.py b/apax/utils/convert.py index 540c7042..3815e702 100644 --- a/apax/utils/convert.py +++ b/apax/utils/convert.py @@ -164,7 +164,7 @@ def atoms_to_labels( for atoms in atoms_list[1:]: common_keys &= set(atoms.calc.results.keys()) log.info(f"Labels found in the dataset: {common_keys}") - + for atoms in atoms_list: for key in common_keys: val = atoms.calc.results[key] @@ -175,7 +175,7 @@ def atoms_to_labels( elif key == "stress": factor = unit_dict[energy_unit] / (unit_dict[pos_unit] ** 3) stress = atoms.get_stress(voigt=False) * factor - labels[key].append(stress * atoms.cell.volume) + labels[key].append(stress * atoms.cell.volume) elif key in property_names: labels[key].append(val)