MolSSI / QCEngine

Quantum chemistry program executor and IO standardizer (QCSchema).

https://molssi.github.io/QCEngine/

BSD 3-Clause "New" or "Revised" License

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a few harness docs #317

Closed loriab closed 2 years ago

loriab commented 3 years ago

Description

Add some new harness docs.

Changelog description

Status

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

codecov[bot] commented 3 years ago

Codecov Report

Merging #317 (9791fa2) into master (557945c) will increase coverage by 0.12%. The diff coverage is n/a.

loriab commented 3 years ago

Do we have a preferred path for people to document the keywords/options for their harness? If so, let's add mention of that here. If not, shall I create an issue about that?

Not at the moment since I usually consider that qcdb's domain where one has to register keywords and methods, whereas qcng could be template-like. But qcng harnesses should have the option. Yes, please do make issue.