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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Support for property calculations #288

Closed jthorton closed 3 months ago

jthorton commented 3 months ago

Description

This PR adds better support for property driver psi4 calculations which require the keywords to be formatted differently see this issue for an example which can be run locally. This also allows for response properties to be calculated such as the dipole polarizabilities, which is included as a new property type.

Todos

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

Questions

Status

jthorton commented 3 months ago

I have also tried to speed up a lot of the psi4 tests by using water where possible.