Solvent class with multiple topologies #126
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laumalo
commented
Jan 22, 2021
•
laumalo
commented
- Tag issue being addressed
- Add tests
- Update docstrings/documentation, if applicable
- Update changelog
- All tests successfully pass
martimunicoy
approved these changes
Jan 27, 2021
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I approve the merge with a minor comment on the testing. Excellent work @laumalo!!
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| # Check that merging both single topology dicitionaries we obtain the | ||
| # same dictionary that using multiple topologies | ||
| compare_dicts(merge_dicts(solvent_MAL_dict['SolventParameters'], |
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This is a nice way to validate the Solvent object with multiple topologies. But I am missing one test that validates the output file that results from a Solvent with multiple topologies. Something similar that is done in the test_single_topology test comparing the outcome of the Solvent writer with a reference file.
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