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Test Directory Cleanup #2655

Merged
merged 11 commits into from
Aug 29, 2022
Merged

Test Directory Cleanup #2655

merged 11 commits into from
Aug 29, 2022

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philipmnel
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@philipmnel philipmnel commented Aug 2, 2022

Description

Cleanup of tests directory following #2555. Heals various typos preventing some tests from getting pytest registration as well as some discrepancies between ctest and pytest labels. Deletes many unused/broken tests.

Todos

  • All unused optimizer tests deleted following discussion in clean up tests directory #2555.
  • All unused sowreap tests deleted.
  • cc5, scf11-freq-from-energies,dft-pbe0-2, dft-dsd, dft-dldf are all unused duplicates of other tests. Deleted.
  • min-input Broken + unused. Deleted.
  • fsapt-diff1 Unused + not a test. Deleted.
  • dfmp2-freq1, dfmp2-freq2, props4 were unused but are passing, quick, and useful. These are saved and added to CMakeLists.txt.
  • tester.py no longer erroneously complains about ecppint tests having mismatched labels.

Checklist

  • All tests that were missing registrations are passing.

Status

  • Ready for review
  • Ready for merge

@JonathonMisiewicz
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For every duplicate test, I want to know where the duplicate is.

@philipmnel
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cc5 is a near duplicate of cc5a. The latter uses a smaller basis set as cc5 is very slow.
scf11-freq-from-energies is a near duplicate of fd-freq-energy-large with a slightly different geometry. The former does not pass without adjusting findif stepsize settings.
dft-pbe0-2 is duplicated verbatim in dft-custom-dhdf
dft-dsd is duplicated in dft-custom-dhdf with corrected reference values. Former does not pass.
dft-dldf is duplicated in dft-custom-mgga with corrected reference values. Former does not pass.

@JonathonMisiewicz
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Okay. Please rename cc5a to cc5 and update tests/cc_index.

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@loriab loriab left a comment

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looking good, thanks!

tests/explicit-am-basis/CMakeLists.txt Show resolved Hide resolved
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@loriab loriab added testing cleanup For issues where the goal is to make Psi4 a little cleaner. labels Aug 3, 2022
@loriab loriab added this to the Psi4 1.7 milestone Aug 3, 2022
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@loriab loriab left a comment

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Thanks very much, including improving the tester script. Nice negative LOC!

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@loriab loriab mentioned this pull request Aug 4, 2022
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@hokru hokru left a comment

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lgtm. Merge conflicts need to be addressed before PR can continue.

@philipmnel
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Merge conflicts have been fixed.

@JonathonMisiewicz
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@loriab Is there a hold on merging this?

@loriab
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loriab commented Aug 29, 2022

@loriab Is there a hold on merging this?

No hold; merge away.

@JonathonMisiewicz JonathonMisiewicz merged commit 6f38559 into psi4:master Aug 29, 2022
@JonathonMisiewicz JonathonMisiewicz mentioned this pull request Aug 29, 2022
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5 participants