loriab commented 3 years ago

Description

Check that the config of each harness is implemented correctly for scratch, memory, and threading.

Changelog description

[x] add TaskConfig.scratch_messy to prevent scratch directory cleanup
[x] work on passing Config correctly to harnesses
- [x] ncores, memory, scratch for psi4, cfour, gamess, nwchem
- [x] Psi4 memory was a little wrong before (GB vs GiB)
- [x] GAMESS never ran in parallel before
- [x] most GAMESS parallel algorithms need memddi set, and there's no good predictor for replicated/distributed partition from a fixed total memory from Config.memory. the mem partition can also vary by method/ncores/deriv/module. now implemented is trying a few partitions through the exetyp=check mode to see what passes. this isn't wholly robust b/c there isn't a consistent marker for memory error vs other error. note that even the regex may differ depending on threading because entirely different modules are run within gamess.
[x] add programs/test_harness_canonical that tests whether Config is observed. some programs I don't have access to may fail.

Status

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

codecov[bot] commented 3 years ago

Codecov Report

Merging #316 (ed8445e) into master (a0a7e75) will increase coverage by 11.30%. The diff coverage is 97.50%.

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging 57f828444cea403d3e3192bce77eb7afe0354e8b into 557945cb6e03c463ed50629e50b476503ec10fbf - view on LGTM.com

fixed alerts:

1 for Unused import

lgtm-com[bot] commented 3 years ago

This pull request fixes 1 alert when merging 363da7b65ef2c9917abba7a9e2d3ae456862d9ea into 557945cb6e03c463ed50629e50b476503ec10fbf - view on LGTM.com

fixed alerts:

1 for Unused import