DDX solvent support - Githubissues

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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DDX solvent support #290

Closed jthorton closed 1 month ago

jthorton commented 2 months ago

Description

This PR adds support for the new DDX solvent model interface in Psi4 which should be slightly faster than PCM and scale better with molecule size. The other benefit is direct control over the solvent dielectric constant, which will be used in an upcoming charge model dataset.

Todos

Notable points that this PR has either accomplished or will accomplish.

[x] add ddx option validation
[x] add tests

Questions

[ ] Question1

Status

[x] Ready to go

ntBre commented 1 month ago

Oh, please also update the release notes!