exalearn / ExaMol / 5926385512

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Add support for B3LYP and other XC (#81)

* Add method which generates either cubic or brick buffers

Cubic if we use wavelet or not if we use MT PSOLVER in CP2K

* Update the config to use MOLOPT basis

* Add parameters for SZV

* Add support for B3LYP via GAPW, switch to wavelet

Finding we need GAPW to compute gradients quickly in CP2K,
and that large molecules don't converge with the MT solver

* Make it possible to run locally

* Write to "optimization.json" to clarify only of optimization

* Got the cubic vs noncubic logic backwards

* Reduced the number of blocks, add molecular key

* Pass a string and not a Path

* Add support for wB97x-D3

Also some tests to ensure CP2K runs correctly.

* Switch to the QuasiNewton optimizer

I've been using it elsewehre and like it a little more

* Switch back to MT

Wavelets don't work well (or at all) with SCCS

* Update path for optimization records

* Meaningful error message if config not matched

Also test xTB and MOPAC with methane, not H2

* Skip xTB on Mac

* Add reason for skipping test

* Re-run tests with new functionals

* Update the list of settings

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1713 of 1746 relevant lines covered (98.11%)

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