From 1a466e351e6a036bdbee4f76c6827e27c64fab08 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Fri, 5 Apr 2024 03:43:26 +0000 Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- dpdata/plugins/ase.py | 19 ++++++++----------- 1 file changed, 8 insertions(+), 11 deletions(-) diff --git a/dpdata/plugins/ase.py b/dpdata/plugins/ase.py index c07e3ca99..cd7620ba6 100644 --- a/dpdata/plugins/ase.py +++ b/dpdata/plugins/ase.py @@ -1,4 +1,4 @@ -from typing import TYPE_CHECKING, Optional, Type, Generator, List +from typing import TYPE_CHECKING, Generator, List, Optional, Type import numpy as np @@ -298,10 +298,7 @@ def from_labeled_system( return dict_frames - def to_system(self, - data, - file_name: str = "confs.traj", - **kwargs) -> None: + def to_system(self, data, file_name: str = "confs.traj", **kwargs) -> None: """Convert System to ASE Atoms object. Parameters @@ -310,23 +307,23 @@ def to_system(self, path to file """ list_atoms = ASEStructureFormat().to_system(data, **kwargs) - traj = Trajectory(file_name, 'a') + traj = Trajectory(file_name, "a") _ = [traj.write(atom) for atom in list_atoms] traj.close() return - def to_labeled_system(self, - data, - file_name: str = "labeled_confs.traj", - *args, **kwargs) -> None: + def to_labeled_system( + self, data, file_name: str = "labeled_confs.traj", *args, **kwargs + ) -> None: """Convert System to ASE Atoms object. + Parameters ---------- file_name : str path to file """ list_atoms = ASEStructureFormat().to_labeled_system(data, *args, **kwargs) - traj = Trajectory(file_name, 'a') + traj = Trajectory(file_name, "a") _ = [traj.write(atom) for atom in list_atoms] traj.close() return