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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Toolkit registry #158

Closed jthorton closed 3 years ago

jthorton commented 3 years ago

Description

This PR allows the workflow components and the dataset factories to take a toolkit registry object that declares the available backend toolkits and their querying presence for functionality. If None is passed the default global toolkit registry will be used which contains all currently installed toolkits. This replaces the per-component toolkit argument. The provenance information now contains all toolkits in the passed toolkit registry.

Status

codecov[bot] commented 3 years ago

Codecov Report

Merging #158 (bd61e26) into master (44c0f9f) will increase coverage by 0.10%. The diff coverage is 96.09%.