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TheoChem-VU / TCutility

Utility functions/classes for the TheoCheM programs
https://theochem-vu.github.io/TCutility/
MIT License
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Improvements to ORCA support #207

Closed YHordijk closed 7 months ago

YHordijk commented 7 months ago

I simplified job-building for ORCA jobs, mainly related to setting the main settings. I also added support for Ghost atoms, which are needed to do counterpoise corrections/calculate the BSSE. ORCAJob now also tries to find the orca executable (we need the full path to run orca) by setting the default orca_path to "$(which orca)".

YHordijk commented 7 months ago

Thanks for checking! I think we should leave that to the user. It would then also depend on the cluster that the user is running the jobs on.