Update Averaging over Groups of Molecules for Conformational Entropy#200
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Update Averaging over Groups of Molecules for Conformational Entropy#200
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harryswift01
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… `file_format`, `kcal_force_units`
- Instantiating a DihedralAnalysis object before calling `_get_dihedrals` - Correcting test expectations to match actual behavior: - united_atom level now asserts returned `.atoms` values - residue level tests now validate atom-group construction - residue tests with < 4 residues now expect empty list
- Ensured that all classes and functions are using instances correctly - fix all unit and integration test
…ersion` to atomically test `merge_foces`
harryswift01
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Nov 27, 2025
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harryswift01
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Thanks for making all these updates @skfegan they look great! I’ve left a couple of minor comments just for clarity on my side, but nothing blocking. Once those are addressed, I’m happy to approve.
harryswift01
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Nov 27, 2025
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This looks great now @skfegan, I'm happy to approve and merge this into main
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Summary
This pull request is to fix the averaging over groups of molecules for the conformational entropy.
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