Interoperability trunk #883
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This was referenced Feb 2, 2024
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mattwthompson
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Feb 2, 2024
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| elif isinstance(bond, _SimpleBond): | ||
| bond_type = None | ||
| bond_order = None |
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This isn't covered by unit tests (maybe covered by examples)
for more information, see https://pre-commit.ci
This is set up with GitHub's web UI:
1. Grab the "Repository upload token" at [1]
2. Add it as a "Repository secret" in the repo settings [2], named
"CODECOV_TOKEN" including only the key, not the "CODECOV_TOKEN="
prepend that's implied by CodeCov
3. Add `with: token: ${{ secrets.CODECOV_TOKEN }}` to action YAML
1. https://app.codecov.io/gh/openforcefield/openff-interchange/settings
2. https://github.com/openforcefield/openff-toolkit/settings/secrets/actions
…pology.from_pdb and openmm.app.PDBFile-->Interchange.from_openmm
for more information, see https://pre-commit.ci
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Description
Related to openforcefield/openff-toolkit#1818
Checklist
Systems areOpenFFQuantity[list[list[OpenMMQuantity]]]#879Interchange.to_pdbdoes not work with_SimpleAtoms #858_tmp_pdb_file.pdbto user's disk when visualizingTopology.visualizewhen virtual sites are not included