Closed hokru closed 1 year ago
Ok, this will need a rebase. And possibly you'll want to add a dftd4_350 to testing.py
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.
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 .
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
andr2scan3c
methods to the gcp and dftd4 harness.Status