Expose ability to set OptimizationProtocols for for optimizations, torsiondrives

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

Expose ability to set OptimizationProtocols for for optimizations, torsiondrives #240

Closed dotsdl closed 8 months ago

dotsdl commented 8 months ago

Description

OptimizationProtocols allow users to e.g. only save gradients, wavefunctions for starting and final geometries of an optimization, reducing storage requirements for results. The changes here expose this functionality through QCSubmit, allowing users to set OptimizationProtocols settings other than the defaults if desired.

Todos

[x] add tests

Status

[x] Ready to go

codecov[bot] commented 8 months ago

Codecov Report

Merging #240 (c4c39de) into main (bffbc72) will increase coverage by 0.00%. The diff coverage is 100.00%.

Additional details and impacted files

dotsdl commented 8 months ago

Thanks @lilyminium!