update gCP levels and extend D4 defaults #393
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Ok, this will need a rebase. And possibly you'll want to add a dftd4_350 to testing.py |
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Rebased and added a |
Co-authored-by: Sebastian Ehlert <[email protected]>
| @@ -160,16 +160,25 @@ def build_input( | |||
| # thus code blocks with FILE below are not used yet. | |||
| # 'file', | |||
| ] | |||
| # some methods not available in legacy version | |||
| mctc_gcp_levels = ["B973C", "R2SCAN3C"] | |||
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B97-3c should be supported with the original version of gcp already.
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Holger was pretty sure otherwise. See "Dev notes" at psi4/psi4#2842 (comment) . v2.0.2 at https://anaconda.org/psi4/gcp/files is the relevant "classic" one that I'm trying to wean psi4 folks off of. mctc-gcp is preferred as of psi4 v1.8.
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Ah, inclusion of the b97-3c explained at more psi4/psi4#1898 (comment) . I'm going to leave the code here as-is/exclusionary since "classic" is usually the tarball-from-Grimme-website build variously labeled 2.2 or 2.0.2.
Co-authored-by: Sebastian Ehlert <[email protected]>
Co-authored-by: Sebastian Ehlert <[email protected]>
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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 psi4/psi4#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'). (psi4/psi4#2842) r2SCAN-3c requires manipulation of additional parameters.
dftd4has 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
b973candr2scan3cmethods to the gcp and dftd4 harness.Status