StollLab / EasySpin

MATLAB toolbox for Electron Paramagnetic Resonance (EPR) spectroscopy
http://easyspin.org
MIT License
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orca2easyspin update #229

Closed stestoll closed 2 years ago

stestoll commented 2 years ago

This PR extends orca2easyspin to be able to read properties for ORCA 3, 4 and 5, either from the main output file or the version-specific property file (binary before 5.0, and text-based 5.0 and later).

Addresses #219 .

stestoll commented 2 years ago

for list of remaining ORCA v5 property file issues, see https://github.com/StollLab/EasySpin/issues/230