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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Order torsiondrive results #156

Closed jthorton closed 3 years ago

jthorton commented 3 years ago

Description

This PR sorts the torsiondrive final configurations stored in the molecule returned from the to_records function in the results class so that they logically follow the scan order.

Status

[x] Ready to go

codecov[bot] commented 3 years ago

Codecov Report

Merging #156 (4aa166e) into master (828bcc8) will increase coverage by 0.00%. The diff coverage is 100.00%.