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We need to add validation of input parameters. It can be implemented based on discussion in AiiDA Hackathon by defining a new Data class.
This will be done once the calculation and parser are well tested.
[UPDATE] Currently, I am working on having this validation on functional and basis set by:
Having separate inputs for them instead passing them in parameters dictionary
I need a list of supported functionals by ORCA as well as its Libxc interface.
User provided functional would be checked against valid values and gets verified.
In the case of basis sets, same story applies for the ORCA internal basis sets.
In the case of basis sets, we can have a degree of automation to set proper flags if user requests RI, RICOSX, and RIJK approximations.
The text was updated successfully, but these errors were encountered:
I am not sure if this is a good idea in general, it seems to me it would take a too much maintenance, and different ORCA versions may support different functionals and basis sets.
It would be great if ORCA provided a 'dry-run' option or some kind of input checker, but it doesn't seem to be the case.
We need to add validation of input parameters. It can be implemented based on discussion in
AiiDA Hackathon
by defining a new Data class.This will be done once the calculation and parser are well tested.
[UPDATE] Currently, I am working on having this validation on functional and basis set by:
The text was updated successfully, but these errors were encountered: