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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Fix dftd3 compute updates #175

Closed jthorton closed 3 years ago

jthorton commented 3 years ago

Description

This PR will stop qcsubmit rasing a specification validation error when loading a dataset with a dftd3 split specification. That spec is now skipped as the joint spec still contains the same information but with the correct program.

Status

[X] Ready to go

codecov[bot] commented 3 years ago

Codecov Report

Merging #175 (d44e513) into master (4a239bf) will increase coverage by 0.00%. The diff coverage is 100.00%.