openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal

https://openff-qcsubmit.readthedocs.io/en/latest/index.html

MIT License

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keep multiple conformers when creating a basic dataset from an `OptimizationResultCollection` #192

Closed jthorton closed 2 years ago

jthorton commented 2 years ago

Description

This PR fixes a bug where an OptimizationResultCollection will drop multiple conformers for molecules when creating a basic dataset from the result.

Status

[x] Ready to go

codecov[bot] commented 2 years ago

Codecov Report

Merging #192 (239ac1a) into main (439b117) will increase coverage by 0.00%. The diff coverage is 100.00%.