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add vmfc tests. fix the psi4 vmfc g/h bug #8

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merged 3 commits into from
Apr 12, 2024
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@loriab loriab commented Apr 2, 2024

  • add in single-level and multi-level vmfc testing with excel references and job counts
  • get to the bottom of psi4 vmfc g/h bug. the extra logic path was an error at 3-body and above. basically, it summed the two highest-body contributions, not all body contributions
  • when vmfc active for single-level, add nocp (and cp if full-body) since it's free. this makes the test qcvar lists a little contorted b/c 1b multilevel and 2b "22" multilevel are actually single-level
  • make the properties only show defined ones for dict and serialize so we aren't always storing hessians and pentamers, etc.

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codecov bot commented Apr 2, 2024

Codecov Report

Merging #8 (b8aeb2d) into main (b8f0645) will increase coverage by 2.40%.
The diff coverage is 50.00%.

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@loriab loriab marked this pull request as ready for review April 2, 2024 22:20
@loriab loriab merged commit 7f54841 into MolSSI:main Apr 12, 2024
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@loriab loriab deleted the vmfcsingle branch April 12, 2024 14:05
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