Improvements related to `DensfJob`

TheoChem-VU / TCutility

Utility functions/classes for the TheoCheM programs

https://theochem-vu.github.io/TCutility/

MIT License

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Improvements related to `DensfJob` #297

Closed YHordijk closed 1 month ago

YHordijk commented 1 month ago

Fixed an issue where DensfJob was not exposed at the tcutility.job level.
Fixed an issue where paths to spin-unrestricted cube-files were not correctly generated.
Fixed an issue where paths to cube-files did not contain the rigth orbital numbering for non NOSYM orbitals.

SiebeLeDe commented 1 month ago

How does this work with pyfmo? I don't see pyfmo in the dependencies (pyproject.toml) so how does it know what to import?

YHordijk commented 1 month ago

How does this work with pyfmo? I don't see pyfmo in the dependencies (pyproject.toml) so how does it know what to import?

It imports pyfmo in the DensfJob.orbital method. I think it might be a good idea to decouple pyfmo from tcutility. We could replace it with DensfJob.SFO and DensfJob.MO methods that allow the user to set the orbitals by setting the spin, symlabel and index manually. Pyfmo can then have a method for setting up a DensfJob for a given MO or SFO.