Open IAlibay opened 9 months ago
Hello @IAlibay! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:
gufe/components/solventcomponent.py
: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)
gufe/tests/test_chemicalsystem.py
:Line 122:80: E501 line too long (200 > 79 characters)
gufe/tests/test_solvents.py
:Line 215:80: E501 line too long (107 > 79 characters)
gufe/tests/test_transformation.py
:Line 35:80: E501 line too long (514 > 79 characters) Line 130:80: E501 line too long (553 > 79 characters)
All modified and coverable lines are covered by tests :white_check_mark:
Comparison is base (
ae96d30
) 99.20% compared to head (02284dc
) 99.23%.
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@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.
Fixes #261