Skip to content

Commit

Permalink
linting error
Browse files Browse the repository at this point in the history
  • Loading branch information
sblackburn-mila committed Feb 26, 2024
1 parent fe1120c commit 8d696df
Showing 1 changed file with 1 addition and 2 deletions.
3 changes: 1 addition & 2 deletions crystal_diffusion/data/parse_lammps_outputs.py
Original file line number Diff line number Diff line change
Expand Up @@ -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']:
Expand Down

0 comments on commit 8d696df

Please sign in to comment.