Description
Probably not a common scenario, but smee tests have uncovered that the Buckingham VSite handler still tries to get parameters by SMIRKS only, which is no longer supported.
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# TODO: This logic assumes no spaces in the SMIRKS pattern, name or `match` attribute |
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smirks, _, _ = potential_key.id.split(" ") |
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parameter = parameter_handler.parameters[smirks] |
Reproduction
Please include a minimally reproducing example of this bug.
See CI here: https://github.com/openforcefield/smee/actions/runs/22615205684/job/65526240736?pr=140
Output
Please include the output, including full tracebacks of any errors, resulting from the reproduction.
Software versions
- Which operating system and version are you using?
- How did you install Interchange?
- What is the output of running
conda list?
Description
Probably not a common scenario, but smee tests have uncovered that the Buckingham VSite handler still tries to get parameters by SMIRKS only, which is no longer supported.
openff-interchange/plugins/nonbonded_plugins/virtual_sites.py
Lines 78 to 80 in 7efc15d
Reproduction
Please include a minimally reproducing example of this bug.
See CI here: https://github.com/openforcefield/smee/actions/runs/22615205684/job/65526240736?pr=140
Output
Please include the output, including full tracebacks of any errors, resulting from the reproduction.
Software versions
conda list?