MolarVerse / PQAnalysis

PQAnalysis is a API/CLI python package for the analysis of MD simulations
https://molarverse.github.io/PQAnalysis/
MIT License
4 stars 2 forks source link

Feature/rewrite_frame_gen #66

Closed galjos closed 1 month ago

galjos commented 1 month ago

Added a more efficient indexing and benchmarks for the read method. Included benchmarks of window and frame generator.

codecov[bot] commented 1 month ago

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 80.52%. Comparing base (f3d20b3) to head (f48a339). Report is 16 commits behind head on dev.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## dev #66 +/- ## ========================================== + Coverage 80.29% 80.52% +0.23% ========================================== Files 122 122 Lines 4826 4899 +73 ========================================== + Hits 3875 3945 +70 - Misses 951 954 +3 ``` | [Flag](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/66/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/66/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse) | `80.52% <100.00%> (+0.23%)` | :arrow_up: | | [Files](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/66?dropdown=coverage&src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse) | Coverage Δ | | |---|---|---| | [PQAnalysis/io/traj\_file/trajectory\_reader.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/66?src=pr&el=tree&filepath=PQAnalysis%2Fio%2Ftraj_file%2Ftrajectory_reader.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy9pby90cmFqX2ZpbGUvdHJhamVjdG9yeV9yZWFkZXIucHk=) | `98.83% <100.00%> (+0.08%)` | :arrow_up: | ... and [10 files with indirect coverage changes](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/66/indirect-changes?src=pr&el=tree-more&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse)
97gamjak commented 1 month ago

I did change the base branch from main to dev

github-actions[bot] commented 1 month ago

PYLINT REPORT

Your code has been rated at 9.52/10 (previous run: 9.85/10, -0.33)

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