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orca2easyspin: bug fix for AFrame and additional tests #324

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merged 1 commit into from
Feb 1, 2024

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@cetait cetait commented Feb 1, 2024

Fixes bug in AFrame assignment from ORCA output files and adds tests checking for agreement between principal axes extracted from AFrame and molecular orientations for a methyl radical (AFrame) and a quinoline triplet (gFrame, DFrame, AFrame, QFrame).

@cetait cetait requested a review from stestoll February 1, 2024 19:42
@stestoll stestoll merged commit f45ba86 into release Feb 1, 2024
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@stestoll stestoll deleted the orca2easyspinbugfix branch February 1, 2024 20:43
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stestoll commented Feb 1, 2024

Thanks!

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