Fixes for electrostatic decomposition analyses

TheoChem-VU / TCutility

Utility functions/classes for the TheoCheM programs

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

MIT License

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Fixes for electrostatic decomposition analyses #327

Open YHordijk opened 1 month ago

YHordijk commented 1 month ago

There were some issues related to the recent implementation of the electrostatic potential decomposition analysis with ADFFragmentJob. This PR aims to fix those issues.

Fixed an issue related to sbatch settings not properly being set for child jobs
Fixed an issue where we could not access the job module without explicitly importing it
Fixed a problem where the Elstat print option was overwriting the user-set print options

SiebeLeDe commented 1 month ago

Looks good! I see in the tests that the pyfmo import is causing to fail the tests. Any solutions for this?