OpenFreeEnergy / kartograf

This package contains tools for setting up hybrid-topology FE calculations
https://kartograf.readthedocs.io/
MIT License
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Update element_change.py #39

Closed RiesBen closed 7 months ago

RiesBen commented 8 months ago

fix for issue #37

This PR should fix the filter_atoms_h_only_h_mapped bug found by @okbckim

codecov[bot] commented 8 months ago

Codecov Report

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

Project coverage is 96.21%. Comparing base (f371334) to head (0ff2881).

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #39 +/- ## ======================================= Coverage 96.21% 96.21% ======================================= Files 13 13 Lines 581 581 ======================================= Hits 559 559 Misses 22 22 ```

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