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@davpoolechem davpoolechem commented Nov 17, 2023

Description

This is an intermediary PR to #3060. Reviews on that PR have made me reconsider some design decisions as implemented in that PR. At the same time, I want to ensure that no end user runs into any hard failures due to broken SCF_TYPE + SCF_SUBTYPE + SCREENING combinations in v1.9. So this PR goes and simply throws exceptions for every hard failure case as logged in test_comprehensive_jk_screening.py. Tests are updated to match, and there's some small refactoring of how JK type + screening exceptions are handled in jk.cc.

User API & Changelog headlines

  • N/A

Dev notes & details

  • Broken combinations of SCF_TYPE + SCF_SUBTYPE + SCREENING now throw an exception, instead of running to failure.

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Checklist

Status

  • Ready for review
  • Ready for merge

@loriab loriab added this to the Psi4 1.9 milestone Nov 20, 2023
@davpoolechem davpoolechem force-pushed the dpoole34/noscreen-except branch from 39c3c24 to 437eb73 Compare November 27, 2023 14:49
@davpoolechem davpoolechem marked this pull request as ready for review November 27, 2023 18:35
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@loriab loriab left a comment

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I'm glad you have a good handle on compatible combos -- I would need a table :-)

@davpoolechem davpoolechem force-pushed the dpoole34/noscreen-except branch from e615184 to b5c3643 Compare December 4, 2023 14:46
@loriab loriab added this pull request to the merge queue Dec 4, 2023
Merged via the queue into psi4:master with commit 7cd0312 Dec 4, 2023
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3 participants