Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Modification of the structure to lammps format #70

Conversation

JPchico
Copy link
Collaborator

@JPchico JPchico commented May 3, 2023

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.

Moving the parsing functions to the actual parser folder to make the structure cleaner.
@JPchico JPchico added this to the Refactoring and generalization milestone May 3, 2023
@JPchico JPchico requested review from chrisjsewell and sphuber May 3, 2023 07:46
@JPchico JPchico self-assigned this May 3, 2023
@codecov
Copy link

codecov bot commented May 3, 2023

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%) ⬆️

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
Copy link
Collaborator Author

JPchico commented May 5, 2023

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

@JPchico JPchico merged commit 2c1cfb9 into aiidaplugins:develop May 7, 2023
@JPchico JPchico deleted the 41-modification-of-structure-to-work-for-lammps branch May 25, 2023 05:36
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Projects
None yet
Development

Successfully merging this pull request may close these issues.

1 participant