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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ghost handling #320

Closed loriab closed 2 years ago

loriab commented 3 years ago

Description

Dev snapshot for qcdb testing. Ok to merge except there's other PRs ahead and needs MolSSI/QCElemental#276

Changelog description

[x] ~includes #315 and #316~
[x] nwchem and cfour ghost atom handling
[x] gamess ghost atom handling can't be done with qcng's present coord=prinaxis strategy
[x] fci testing

Status

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

codecov[bot] commented 3 years ago

Codecov Report

Merging #320 (6dca98a) into master (0c52306) will increase coverage by 0.05%. The diff coverage is 83.33%.

lgtm-com[bot] commented 3 years ago

This pull request introduces 2 alerts and fixes 2 when merging a2ce5b56abf7d00ed945b77e1ebca2a619b0d80f into a45d093d624d15f26dc5e80a1489d0a9401eb2a3 - view on LGTM.com

new alerts:

2 for Unused import

fixed alerts:

2 for Unused import

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts and fixes 2 when merging 619b4c436689fa010c3302478628c9305f4aca25 into a45d093d624d15f26dc5e80a1489d0a9401eb2a3 - view on LGTM.com

new alerts:

2 for Unused import

fixed alerts:

2 for Unused import

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts when merging 6dca98aa46b59019ccfeff6c0ac25f35261e0a6e into 0c52306c63356f2131ae3281fd50daf220ff1091 - view on LGTM.com

new alerts:

2 for Unused import

loriab commented 2 years ago

It looks good to me, though I can't speak too much on the technical level for ghost atoms.

Thanks. I can well believe that a per-atom custom basis set will show up more problems, but I'm reasonably confident in the current state. Probably Psi4 is the only qcng+ghost path in current use.