orca2easyspin: bug fix for AFrame and additional tests

StollLab / EasySpin

MATLAB toolbox for Electron Paramagnetic Resonance (EPR) spectroscopy

http://easyspin.org

MIT License

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orca2easyspin: bug fix for AFrame and additional tests #324

Closed cetait closed 5 months ago

cetait commented 5 months ago

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).

stestoll commented 5 months ago

Thanks!