change default jobs_per_node and intel cpu_cnt

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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change default jobs_per_node and intel cpu_cnt #417

Closed loriab closed 11 months ago

loriab commented 1 year ago

Description

The jobs_per_node change was originally proposed in #405 . The larger situation was analyzed in closes #415

Changelog description

Status

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

codecov[bot] commented 1 year ago

Codecov Report

Merging #417 (6f875d9) into master (d18cfda) will increase coverage by 0.00%. The diff coverage is 100.00%.

Additional details and impacted files

loriab commented 11 months ago

There's many jobs with psi4+win+py312 where it just UnknownErrors with no feedback when run through qcengine unless I lower the memory (2->1gb on GHA). With this PR's fixes applied, they all run w/o intervention.