aiidaplugins / aiida-lammps

LAMMPS plugin for AiiDA
https://aiida-lammps.readthedocs.io
MIT License
25 stars 14 forks source link

Modification of the structure to lammps format #70

Closed JPchico closed 1 year ago

JPchico commented 1 year ago

Addresses #41

Removing ase dependency on how the structure string is written. Moving the parsing functions to the actual parser folder to make the structure cleaner.

codecov[bot] commented 1 year ago

Codecov Report

Merging #70 (23ba73f) into develop (0086836) will increase coverage by 4.02%. The diff coverage is 84.61%.

@@             Coverage Diff             @@
##           develop      #70      +/-   ##
===========================================
+ Coverage    83.33%   87.36%   +4.02%     
===========================================
  Files           16       17       +1     
  Lines         1440     1369      -71     
===========================================
- Hits          1200     1196       -4     
+ Misses         240      173      -67     
Flag Coverage Δ
pytests 87.36% <84.61%> (+4.02%) :arrow_up:

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files Coverage Δ
aiida_lammps/parsers/utils.py 80.55% <60.00%> (ø)
aiida_lammps/parsers/parse_raw/final_data.py 76.92% <76.92%> (ø)
aiida_lammps/parsers/parse_raw/lammps_log.py 94.54% <94.54%> (ø)
aiida_lammps/calculations/base.py 97.24% <100.00%> (ø)
aiida_lammps/data/trajectory.py 90.74% <100.00%> (ø)
aiida_lammps/parsers/base.py 86.66% <100.00%> (ø)
aiida_lammps/parsers/inputfile.py 87.31% <100.00%> (ø)
aiida_lammps/parsers/parse_raw/__init__.py 100.00% <100.00%> (ø)
aiida_lammps/parsers/parse_raw/trajectory.py 79.22% <100.00%> (ø)
JPchico commented 1 year ago

Ping @chrisjsewell or @sphuber any comments? or ready to merge?