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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store computational module (e.g., tce) in provenance #311

Closed loriab closed 3 years ago

loriab commented 3 years ago

Description

Next installment in #310

Changelog description

[x] CFOUR, GAMESS, NWChem harnesses learned to notice which internal module performs a calc (e.g., tce/cc for NWChem) and to store it in atres.provenance.module.

Status

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

codecov[bot] commented 3 years ago

Codecov Report

Merging #311 (c08a033) into master (675c526) will increase coverage by 0.01%. The diff coverage is 93.61%.

lgtm-com[bot] commented 3 years ago

This pull request introduces 2 alerts and fixes 6 when merging 2cbda49e058149d6609aecbae715424aa98f07b8 into 675c52679df515fe4d1bead8008fb4a28c99f741 - view on LGTM.com

new alerts:

1 for Unused local variable
1 for Unused import

fixed alerts:

6 for Unused import

lgtm-com[bot] commented 3 years ago

This pull request introduces 1 alert and fixes 6 when merging c08a033367e64e2f351669745e4d19ea1fec2794 into 675c52679df515fe4d1bead8008fb4a28c99f741 - view on LGTM.com

new alerts:

1 for Unused import

fixed alerts:

6 for Unused import

loriab commented 3 years ago

@WardLT, here's the module storage for tce/cc we were discussing. I've got more modules assigned for NWChem than show up here -- they'll be in a later PR. Please let me know if any concerns. This'll be merged fairly soon so I can continue the PR train, but we can defer making a release with the feature until you're satisfied with it.