MolSSI / QCFractal

A distributed compute and database platform for quantum chemistry.

https://molssi.github.io/QCFractal/

BSD 3-Clause "New" or "Revised" License

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Added ability to add compute specs to only a subset of entries in Dataset #672

Closed dotsdl closed 3 years ago

dotsdl commented 3 years ago

Description

The Dataset.compute method now has a subset keyword, allowing for a subset of entries to be assigned a new compute spec. This functionality gives better parity with the ProcedureDatasets, such as OptimizationDataset, TorsionDriveDataset.

Changelog description

Dataset.compute method now has a subset keyword for feature parity with OptimizationDataset.compute, TorsionDriveDataset.compute.

Status

[x] Code base linted
[ ] Ready to go

codecov[bot] commented 3 years ago

Codecov Report

Merging #672 (280580a) into master (5f00dd0) will decrease coverage by 0.03%. The diff coverage is 66.66%.

dotsdl commented 3 years ago

@bennybp could I get a review on this one? It's a requirement for openforcefield/openff-qcsubmit#108, and it does give some small increase in consistency between the compute methods on the more complex ProcedureDatasets.

bennybp commented 3 years ago

I have one more change to make (to fix a small bug) and then we can make a new small release

dotsdl commented 3 years ago

Thank you @bennybp!