codecov-commenter
commented
4 weeks ago Codecov Report
Attention: Patch coverage is 86.03604% with 62 lines in your changes missing coverage. Please review.
Project coverage is 89.93%. Comparing base (
d826c29) to head (8a5cf93).
Additional details and impacted files
```diff @@ Coverage Diff @@ ## main #1088 +/- ## ========================================== - Coverage 90.03% 89.93% -0.10% ========================================== Files 147 154 +7 Lines 13460 13883 +423 ========================================== + Hits 12119 12486 +367 - Misses 1341 1397 +56 ```:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Have feedback on the report? Share it here.
This PR implements ElectrolyteBuilder and SolventBenchmarkBuilder classes for analysis of trajectories generated by atomate2.openmm.
The core Builder classes are supported by a variety of utility functions that interact with MDAnalysis, SolvationAnalysis, and TransportAnalysis. In addition to the usual get_items, process_items, update_targets workflow, users can also manually create an MDAnalysis.Universe directly from the taskdoc with ElectrolyteBuilder.instantiate_universe. This makes manual analysis of a small number of systems much easier.
Everything is reasonably well tested and once CI passes this will be ready for review.
NOTE: this is essentially a vastly cleaned up version of PR #1010. I linearized the commit history so that this PR is an update of PR #1087, which can be reviewed separately and merged independently of this PR.