OpenFreeEnergy / gufe

grand unified free energy by OpenFE
https://gufe.readthedocs.io
MIT License
28 stars 8 forks source link

Update solventcomponent to encompass all composition properties #262

Open IAlibay opened 9 months ago

IAlibay commented 9 months ago

Fixes #261

pep8speaks commented 9 months ago

Hello @IAlibay! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:

Line 21:80: E501 line too long (80 > 79 characters) Line 23:80: E501 line too long (106 > 79 characters) Line 70:80: E501 line too long (80 > 79 characters) Line 71:80: E501 line too long (81 > 79 characters) Line 73:80: E501 line too long (93 > 79 characters) Line 113:80: E501 line too long (133 > 79 characters) Line 179:13: E129 visually indented line with same indent as next logical line Line 198:17: E129 visually indented line with same indent as next logical line Line 213:5: E129 visually indented line with same indent as next logical line Line 213:80: E501 line too long (85 > 79 characters)

Line 122:80: E501 line too long (200 > 79 characters)

Line 215:80: E501 line too long (107 > 79 characters)

Line 35:80: E501 line too long (514 > 79 characters) Line 130:80: E501 line too long (553 > 79 characters)

Comment last updated at 2023-12-27 23:52:45 UTC
codecov[bot] commented 9 months ago

Codecov Report

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

Comparison is base (ae96d30) 99.20% compared to head (02284dc) 99.23%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #262 +/- ## ========================================== + Coverage 99.20% 99.23% +0.02% ========================================== Files 36 36 Lines 1898 1963 +65 ========================================== + Hits 1883 1948 +65 Misses 15 15 ```

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IAlibay commented 9 months ago

@richardjgowers solvation, particularly the number of waters does affect both the dH (which we will want to be able to calculate), and the dG under certain circumstances.