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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
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Added allowance for list of floats to QCSpec.keywords #173

Closed dotsdl closed 2 years ago

dotsdl commented 2 years ago

Description

In openforcefield/qca-dataset-submission#230, we encountered a case where a list of floats must be given for a keyword, namely PERTURB_DIPOLE. This change allows for a list of floats as a valid QCSpec.keyword value.

Are there any other places in the codebase this change should be propagated to? I locally tested out the submission notebook with this change, avoiding giving a string as the value for PERTURB_DIPOLE, but haven't performed tests beyond this.

Status

codecov[bot] commented 2 years ago

Codecov Report

Merging #173 (41fe264) into master (78f2a90) will not change coverage. The diff coverage is n/a.

jthorton commented 2 years ago

@dotsdl thanks for this fix, I have added a simple round trip test to make sure the list is the correct type other than that its great!

dotsdl commented 2 years ago

Awesome, thank you so much @jthorton!