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choderalab / feflow

Recipes and protocols for molecular free energy calculations using the openmmtools/perses and Open Free Energy toolkits
MIT License
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Adding pre-commit-ci #35

Closed ijpulidos closed 4 months ago

ijpulidos commented 4 months ago

Adding pre-commit-ci support to be able to have a standard and centralized way to deal with basic code formatting.

Solves #34

IAlibay commented 4 months ago

openfe 0.1

👀 DId something change upstream?

ijpulidos commented 4 months ago

@IAlibay For some reason the solver resolves to openfe=0.1, that's why I had to pin >=0.15 in https://github.com/choderalab/feflow/pull/24/commits/7d59d63368072990e26a89f64b89f966eddca6de

It shouldn't be a problem once #24 is merged

codecov-commenter commented 4 months ago

Codecov Report

Attention: Patch coverage is 87.69231% with 16 lines in your changes are missing coverage. Please review.

Project coverage is 86.18%. Comparing base (05ab4bc) to head (7ea161e). Report is 2 commits behind head on main.

Files Patch % Lines
feflow/utils/lambda_protocol.py 73.52% 9 Missing :warning:
feflow/utils/data.py 60.00% 4 Missing :warning:
feflow/protocols/nonequilibrium_cycling.py 97.53% 2 Missing :warning:
feflow/settings/nonequilibrium_cycling.py 75.00% 1 Missing :warning:
Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #35 +/- ## ========================================== - Coverage 92.06% 86.18% -5.89% ========================================== Files 7 8 +1 Lines 416 1368 +952 ========================================== + Hits 383 1179 +796 - Misses 33 189 +156 ```

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