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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`additional_keywords` to address openforcefield/openff-qcsubmit#167 #693

Closed dotsdl closed 2 years ago

dotsdl commented 2 years ago

Description

Required for openforcefield/openff-qcsubmit#167

It is not currently possible to place optimization constraints in a TorsionDriveDataset on a per-entry basis. This change enables this through a new additional_keywords field in TDKeywords.

Changelog description

Status

[ ] Code base linted
[ ] Ready to go

dotsdl commented 2 years ago

Note: may need to make a similar PR to the next branch to ensure functionality makes it there.

bennybp commented 2 years ago

This needs a little work to fix hashing issues (ugh). Do you want it in the next release (scheduled today, but can push back a day or two)

dotsdl commented 2 years ago

@bennybp I'd hate for this to block the next release, so please go ahead. Although I'm under time pressure to get this feature in, need to make sure it works fully.

codecov[bot] commented 2 years ago

Codecov Report

Merging #693 (7498b9f) into master (8a291bc) will increase coverage by 0.00%. The diff coverage is 100.00%.

bennybp commented 2 years ago

Right, we need the {} as the default value for backwards compatibility. A ... would mean it is required

dotsdl commented 2 years ago

@bennybp any additional concerns I should address in this PR?