OpenFreeEnergy / gufe

grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
28 stars 7 forks source link

fixes issue #274 #282

Open richardjgowers opened 5 months ago

richardjgowers commented 5 months ago

adds optional ChemicalSystem arguments to default_settings.

these can optionally be used to allow the default settings of a Protocol to adapt to the chemistry that will be encountered

codecov[bot] commented 5 months ago

Codecov Report

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

Comparison is base (9f5795b) 98.98% compared to head (082c30f) 98.93%. Report is 3 commits behind head on main.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #282 +/- ## ========================================== - Coverage 98.98% 98.93% -0.05% ========================================== Files 36 36 Lines 1966 1969 +3 ========================================== + Hits 1946 1948 +2 - Misses 20 21 +1 ```

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