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aiidaplugins / aiida-crystal17

A plugin for AiiDA, to run the CRYSTAL17 code
https://aiida-crystal17.readthedocs.io
GNU Lesser General Public License v3.0
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[Feature] Adding `HYBRID` and `NONLOCAL` input parameters #37

Closed ezpzbz closed 1 year ago

ezpzbz commented 3 years ago

Hi @chrisjsewell, Along writing a workchain, we need to play around with the amount of exact Hartree-Fock exchange. To my knowledge reading related part of the code, plugin currently does not support these two keywords. I would be happy to make a PR and add them. I thought to open an issue for possible discussion before taking any further action. Cheers, Pezhman

chrisjsewell commented 3 years ago

Heya, my quick response would be yes PRs are certainly welcome 👍

ezpzbz commented 3 years ago

It was really quick response 😉 I'll do it then. That would be probably continued with adding another properties calculation.

On sort of related note - can we pass user-defined retrieved list such as addition_retrieve_list?

chrisjsewell commented 3 years ago

That would be probably continued with adding another properties calculation.

sounds good 😄

On sort of related note - can we pass user-defined retrieved list such as addition_retrieve_list?

hmm, not sure off-hand, that will be a more delayed response lol

ezpzbz commented 3 years ago

Thanks a bunch. Cheers.