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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Include corresponding final molecule in `to_records` #114

Closed SimonBoothroyd closed 3 years ago

SimonBoothroyd commented 3 years ago

Description

This PR updates the return value of the result collection to_records function to also include a corresponding molecule object which stores relevant conformers.

For basic results collections the molecule contains just the conformer of the original molecule, for optimizations it contains the conformer of the final molecule, and for torsion drives it contains the final conformer of each grid angle (i.e. n_conformers == n_grid_points) in addition to a grid_ids entry in the properties dictionary which also stores which grid angle / id each conformer corresponds to.

The functionality is built of the cached helper methods introduced in #113.

Status

codecov[bot] commented 3 years ago

Codecov Report

Merging #114 (8fb1176) into master (aa969c2) will increase coverage by 0.07%. The diff coverage is 93.33%.