openforcefield / openff-qcsubmit

Automated tools for submitting molecules to QCFractal
https://openff-qcsubmit.readthedocs.io/en/latest/index.html
MIT License
26 stars 4 forks source link

Component result update #135

Closed jthorton closed 3 years ago

jthorton commented 3 years ago

Description

This PR fixes a deduplication issue when trying to store extra conformers for a molecule that was originally saved with none. Now molecules are stored with an empty list of conformers if they have none when first stored.

Status

codecov[bot] commented 3 years ago

Codecov Report

Merging #135 (ea13d38) into master (9ed30f6) will increase coverage by 0.00%. The diff coverage is 100.00%.