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Protocols: Allow for PseudoDojoFamily pseudos #638

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merged 2 commits into from Jan 7, 2021

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@mbercx mbercx commented Jan 7, 2021

Currently the get_builder_from_protocol() method only queries for
pseudopotential families of type SsspFamily. Here we also include
the PseudoDojoFamily class in the query, so these pseudo families can
also be used for the protocols.

Currently the `get_builder_from_protocol()` method only queries for
pseudopotential families of type `SsspFamily`. Here we also include
the `PseudoDojoFamily` class in the query, so these pseudo families can
also be used for the protocols.
@mbercx mbercx requested a review from sphuber January 7, 2021 13:50
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mbercx commented Jan 7, 2021

@sphuber currently the PseudoDojoFamily isn't used in any of our defined protocols, so these changes aren't that useful unless the user changes the protocol in the .yaml files (which I'm doing for the common workflows). However, in the future it might be nice if the user can provide a protocol via a .yaml file instead of only the ones we have hard-coded. What do you think?

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mbercx commented Jan 7, 2021

Another thing to note here is that our current code for the protocol does not allow us to use different cutoff stringencies, which is more of an issue for the PseudoDojoFamily, as it ships with 3 different stringencies.

@sphuber sphuber merged commit dccb431 into aiidateam:develop Jan 7, 2021
@mbercx mbercx deleted the fix/pseudo-dojo branch January 7, 2021 16:34
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2 participants