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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
26 stars 4 forks source link

Use Psi4 1.8 #220

Closed mattwthompson closed 1 year ago

codecov[bot] commented 1 year ago

Codecov Report

Merging #220 (61d11d1) into main (9c9f449) will not change coverage. The diff coverage is 100.00%.

Additional details and impacted files
jthorton commented 1 year ago

Hey @mattwthompson thanks for looking into this, I think until Psi4 on conda-forge includes the fortran interface for PCM these tests will fail. We should keep an eye open for when this change happens but until then we need to use the psi4 channel.

Edit Actually, it looks like PCM might be working and that a keyword we check might have been changed in the output it should be fine to check for SCF DIPOLE.

mattwthompson commented 1 year ago

You seem to be correct: https://psicode.org/psi4manual/1.5.0/glossary_psivariables.html#psivar-SCF-DIPOLE

mattwthompson commented 1 year ago

The tests are running really, really slowly now: https://github.com/openforcefield/openff-qcsubmit/actions/runs/5554756531/jobs/10144963963

I haven't looked into why

j-wags commented 1 year ago

Superseded by the already-merged #218