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ezpzbz / aiida-catmat

Collection of AiiDA WorkChains Developed in CATMAT project
MIT License
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[BUG] Not specifying kpoints in input #52

Closed ezpzbz closed 4 years ago

ezpzbz commented 4 years ago

context

Consider a case where we only want to perform a static calculation with KSPACING mentioned in the protocl. Therefore, we should not need to provide any kpoints data as input to the workchain. However, it is not the case now. As we are evaluating the presence of kpoints data before constructing the protocl dictionary in the workchain. If it is not provided, we get 803 error which is associated with lack of kpoints data in the inputs.

solution

It probably should be solved by a bit of rearranging the code. So, we first construct the protocol dictionary, then adding enother elif branch in kpoints evalution block to check for the presence of KSPACING in protocol.

ezpzbz commented 4 years ago

I thought about solving this issue within the code and tested some routes but at the end decided not to incorporate it the code. It would make the code even more complicated with not much gain. The proper solution for this would have in documentation a user guide for this purpose. We have kspacing and kgamma as inputs of workchain and user can benefit from them. Mentioning #14 as reminder to have it there.