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marvel-nccr / ansible-role-aiida

An ansible role that installs and configures AiiDA on Ubuntu.
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Add aiida-sssp and/or aiida-pseudo to image #35

Open chrisjsewell opened 4 years ago

chrisjsewell commented 4 years ago

As discussed in #34

sphuber commented 4 years ago

Definitely wouldn't do both. If there is no rush, I would wait for aiida-pseudo to be published. It currently is working, see master branch: https://github.com/aiidateam/aiida-pseudo/commits/master But I haven't released it yet, because I haven't had the time to discuss with other developers about the design/naming choices etc. Also some advanced functionality that was in aiida-sssp, i.e. to automatically get the cutoffs for a given structure, have not yet been ported.

chrisjsewell commented 4 years ago

Thanks @sphuber, so just to clarify aiida-pseudo will eventually subsume aiida-sssp?

sphuber commented 4 years ago

yes, aiida-sssp=0.1.1 works for now, but only supports installing from Materials Cloud. The aiida-pseudo package will generalize the functionality to support generic pseudo families, not just SSSP and even not just UPF, and will allow to install from pseudos on local file system. They are incompatible in the sense that the entry points for the Group subclases are different.