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 .
[x] rework structure of orca2easyspin to allow reading multiple file types (main output, property files)
[x] implement spin system import from text-based property file (ORCA 5.0)
[x] implement spin system import from main ORCA output file (version independent)
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 .
orca2easyspin
to allow reading multiple file types (main output, property files)