Mctc-gcp

[loriab]

Ignore until #288 rebased away.

Description

Changelog description

Status

• [x] Code base linted
• [ ] Ready to go

[codecov[bot]]

Codecov Report

Merging #290 (25f3d28) into master (da1e46b) will increase coverage by 29.66%. The diff coverage is 93.10%.

[lgtm-com[bot]]

This pull request introduces 1 alert when merging f08d8c912dc23b4b5ff38d3b718a87c81359d9da into 7ac0f546195bcb31bb4f8abf29eacb73f057505d - view on LGTM.com

new alerts:

• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 1 alert when merging 5139a034f24ff08b3144f3932ed2ebb2c934422b into 7ac0f546195bcb31bb4f8abf29eacb73f057505d - view on LGTM.com

new alerts:

• 1 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 2 alerts when merging da98b9fe7f4f532f0f2adf7898597835af21e66e into 7ac0f546195bcb31bb4f8abf29eacb73f057505d - view on LGTM.com

new alerts:

• 2 for Unused local variable

[lgtm-com[bot]]

This pull request introduces 1 alert when merging e2b5f1e9df3e560a0fc49635b5afa3941435e04e into da1e46be80d9a68568e57155c77a1a63a840a0a2 - view on LGTM.com

new alerts:

• 1 for Unused local variable

[loriab]

Ignoring the test failures for now (waiting for a pydantic v0.8.1 release on c-f), I think this is ready for review, @hokru and @awvwgk.

[loriab]

What is the reason to put the new gCP driver in the xtb environment? The more interesting case IMO would be to have both gCP drivers in the same environment, if they can life peacefully together, or together with DFT harness which can actually make use of the gCP correction.

Yes, a dispersion lane for testing would be nice. I've run gcp (intel, iomp5) and mctc-gcp (openblas, gomp) together locally, but psi4 and mctc-gcp can't install together at present. Glad to re-sort in future as variants multiply.