search

OpenFreeEnergy / gufe

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

Issue 170 lam validators #287

Closed richardjgowers closed 4 months ago

richardjgowers commented 4 months ago

Adds a check to LigandAtomMapping that indices are possibly within the molecules. E.g. if I provide index 100 to a molecule with 10 atoms then something isn't correct and I can provide an error immediately.

pep8speaks commented 4 months ago

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

Line 173:80: E501 line too long (81 > 79 characters)

Comment last updated at 2024-02-09 09:58:38 UTC
codecov[bot] commented 4 months ago

Codecov Report

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

Comparison is base (b673fed) 98.93% compared to head (6c6318d) 98.93%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## main #287 +/- ## ======================================= Coverage 98.93% 98.93% ======================================= Files 36 36 Lines 1969 1979 +10 ======================================= + Hits 1948 1958 +10 Misses 21 21 ```

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.