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MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).
https://molssi.github.io/QCEngine/
BSD 3-Clause "New" or "Revised" License
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update gCP levels and extend D4 defaults #393

Closed hokru closed 1 year ago

hokru commented 1 year ago

Description

For psi4 to run B97-3c and r2SCAN-3c the gCP harness needs an update to the allowed methods (limited to the new 'mctc-gcp'). (https://github.com/psi4/psi4/pull/2842) r2SCAN-3c requires manipulation of additional parameters. dftd4 has been updated to allow this. The D4 harness update sets the additional defaults. Because the dftd4 toml file does not contain these parameters the D4 harness sets them.

Closes #392

Changelog description

Adds b973c and r2scan3c methods to the gcp and dftd4 harness.

Status

codecov[bot] commented 1 year ago

Codecov Report

Merging #393 (e461863) into master (5935117) will decrease coverage by 8.57%. The diff coverage is 70.00%.

Additional details and impacted files
loriab commented 1 year ago

Ok, this will need a rebase. And possibly you'll want to add a dftd4_350 to testing.py

hokru commented 1 year ago

Rebased and added a dftd4_350. Also made the D4 harness compatible with older dftd4 versions. Can't seem to import testing._programs so added a manual solution to check the version.

loriab commented 1 year ago

Thanks, @awvwgk, I think I've implemented all your suggestions here, except the b973c uncertainty (which I don't mind using as an extra push for users to switch).

I think this is ready to go, unless someone posts reservations. My plan is to merge it tomorrow after I get a clean CI at https://github.com/psi4/psi4/pull/2842 .