From 3b3d7202ea723f515ece6ce133103f3323572dc4 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 4 Sep 2023 16:42:46 +0000 Subject: [PATCH] [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci --- dpdata/cp2k/output.py | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/dpdata/cp2k/output.py b/dpdata/cp2k/output.py index 364593d5..135dd194 100644 --- a/dpdata/cp2k/output.py +++ b/dpdata/cp2k/output.py @@ -411,10 +411,10 @@ def get_frames(fname): atom_symbol_list.append(ii.split()[3]) # start to parse coords block - if "Atom Kind Element" in ii or "Atom Kind Element" in ii: + if "Atom Kind Element" in ii or "Atom Kind Element" in ii: coord_flag = True - coord_idx = idx # save start line of coord block - # parse coords lines + coord_idx = idx # save start line of coord block + # parse coords lines if coord_flag and idx > coord_idx: if ii == "\n": coord_flag = len(coord) == 0 # skip empty line at the beginning