adds gcp harness

[hokru]

Description

Adds harness for the gcp program that calculates a geometrical counter poise correction.
The method's parametrization depends on the basis set and (to a less extent) on the Hamiltonian (HF or DFT).
The manual or help from the binary lists what combinations are available. The gCP part for the 3c correction is also accessible (method = hf3c or pbeh3c). Minimal example:

task = qcel.models.AtomicInput (
    molecule= mol,
    driver="gradient",
    model={"method": "HF/SV"},
)
 qcengine.compute(task,"gcp")

There are already some provisions in place for a planned update of the gcp code for a smoother interoperability (version output, better custom param file support). Note that the current, uncommon version 2.02 gets changed to 2.2 somewhere.

Changelog description

Addition of gcp harness.

Status

• Code base linted
• tests added
• Ready to go

[lgtm-com]

This pull request introduces 3 alerts when merging 78618a6 into a206fb9 - view on LGTM.com

new alerts:

• 2 for Unused import
• 1 for Variable defined multiple times

[codecov]

Codecov Report

Merging #278 (e250752) into master (3cbe78b) will increase coverage by 0.55%.
The diff coverage is 86.88%.

[lgtm-com]

This pull request introduces 1 alert when merging af554ff into a206fb9 - view on LGTM.com

new alerts:

• 1 for Unused import

[loriab]

no need to add to psi.yaml, imo

[loriab]

lgtm, thanks! let me know when you're content to merge.

[loriab]

I neglected to pursue getting this merged before the SAPT-D PR generated conflicts. Would you rebase, please, and then let me know if ready to merge? Thanks!

[hokru]

Yeah I also lost track of this, sorry. Rebase was a bit messy.

Not 100% sure about official gcp updates right now that the harness should support already.

[loriab]

thanks! I'll get this merged, then straighten out CI on GHA. do you want to be added to codemeta? I can copy your entry over from psi.

[hokru]

Yes, please add and copy from psi, thanks.

[awvwgk]

Note that the current, uncommon version 2.02 gets changed to 2.2 somewhere.

I might have screwed up the versioning in the new gcp release when putting up a version 2.1.0...

[loriab]

Note that the current, uncommon version 2.02 gets changed to 2.2 somewhere.

I might have screwed up the versioning in the new gcp release when putting up a version 2.1.0...

I think it's ok because the binary names changed, and detection relies upon which gcp https://github.com/MolSSI/QCEngine/blob/master/qcengine/testing.py#L148

[awvwgk]

Okay, I'll probably bump the version to 2.3 for the next release to be on the safe side.