From 8d696dfb17b4bc0f852a8eadc62ab2413c66b4ae Mon Sep 17 00:00:00 2001 From: Simon Blackburn Date: Mon, 26 Feb 2024 08:36:45 -0500 Subject: [PATCH] linting error --- crystal_diffusion/data/parse_lammps_outputs.py | 3 +-- 1 file changed, 1 insertion(+), 2 deletions(-) diff --git a/crystal_diffusion/data/parse_lammps_outputs.py b/crystal_diffusion/data/parse_lammps_outputs.py index db84fe99..ad6753ea 100644 --- a/crystal_diffusion/data/parse_lammps_outputs.py +++ b/crystal_diffusion/data/parse_lammps_outputs.py @@ -29,8 +29,7 @@ def parse_lammps_output(lammps_dump: str, lammps_thermo_log: str, output_name: s for doc in dump_yaml: # loop over MD steps if 'id' not in doc['keywords']: # sanity check raise ValueError('id should be in LAMMPS dump file') - atoms_info = defaultdict(list) # store information on atoms positions and forces here - + atoms_info = defaultdict(list) # store information on atoms positions and forces here for data in doc['data']: # loop over the atoms to get their positions and forces for key, v in zip(doc['keywords'], data): if key not in ['id', 'type', 'x', 'y', 'z', 'fx', 'fy', 'fz']: