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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 keywords via the QCSpec #150

Closed SimonBoothroyd closed 3 years ago

SimonBoothroyd commented 3 years ago

Description

This PR adds the ability to add optional keywords to datasets via the associated QCSpec specifications.

Status

codecov[bot] commented 3 years ago

Codecov Report

Merging #150 (b1118df) into master (3816027) will increase coverage by 0.00%. The diff coverage is 100.00%.