Allow box vectors to be set with OpenMM Quantity objects
#1528
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mattwthompson
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Jan 30, 2023
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mattwthompson
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- Tag issue being addressed
- Add tests
- Update docstrings/documentation, if applicable
- Lint codebase
- Update changelog
mattwthompson
commented
Jan 30, 2023
| if hasattr(box_vectors, "unit"): | ||
| # this is probably an openmm.unit.Quantity; we should gracefully import OpenMM but | ||
| # the chances of this being an object with the two previous conditions met is low | ||
| box_vectors = ensure_quantity(box_vectors, "openff") |
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This case could optionally be an error, but I think it's better to just convert it. Setters don't have guarantees around not modifying inputs and the exception would just instruct users to do this.
j-wags
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Feb 1, 2023
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