Solvation settings prep #695
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Hello @IAlibay! Thanks for updating this PR. We checked the lines you've touched for PEP 8 issues, and found:
Comment last updated at 2024-02-06 17:55:29 UTC |
| @@ -289,7 +289,7 @@ def _get_modeller( | |||
| solvent_component: Optional[SolventComponent], | |||
| smc_components: dict[SmallMoleculeComponent, OFFMolecule], | |||
| system_generator: SystemGenerator, | |||
| solvation_settings: SolvationSettings | |||
| solvation_settings: BaseSolvationSettings | |||
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Using BaseSolvation settings here because we can expect derivatives of this base class to have different solvation setttings that aren't OpenMMSolvationSettings
# Conflicts: # openfe/protocols/openmm_afe/base.py # openfe/protocols/openmm_afe/equil_afe_settings.py # openfe/protocols/openmm_afe/equil_solvation_afe_method.py # openfe/protocols/openmm_md/plain_md_methods.py # openfe/protocols/openmm_md/plain_md_settings.py # openfe/protocols/openmm_rfe/equil_rfe_methods.py # openfe/protocols/openmm_rfe/equil_rfe_settings.py # openfe/protocols/openmm_utils/omm_settings.py # openfe/protocols/openmm_utils/system_creation.py # openfe/tests/data/openmm_afe/AHFEProtocol_json_results.gz # openfe/tests/data/openmm_md/MDProtocol_json_results.gz # openfe/tests/data/openmm_rfe/RHFEProtocol_json_results.gz # openfe/tests/protocols/test_openmm_afe_solvation_protocol.py # openfe/tests/protocols/test_openmm_equil_rfe_protocols.py # openfe/tests/protocols/test_rfe_tokenization.py # openfe/tests/protocols/test_solvation_afe_tokenization.py
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #695 +/- ##
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- Coverage 91.43% 91.33% -0.11%
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Files 132 132
Lines 9333 9328 -5
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- Hits 8534 8520 -14
- Misses 799 808 +9
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Half way point to #673
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