Adding support for aiida-atomistic StructureData
#1050
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Very similar to HubbardUtils.
We do a try/except/else import. Also, support in PwRelaxWorkChain.
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Hi @mbercx, The PR is still in a preliminary state but you can already have a look at the modifications, so to know if I am going in wrong directions (before touching the whole code base). Thanks! |
for output structure of pw calcjob.
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This PR is still in preliminary state.
For now, I am working on the pw part (the other parts should be trivial, once done this). Missing:
Working on:
aiida-atomistic is an optional dependency, it is not mandatory to be installed to make the plugin work. This is in line with what I did for aiida-core and aiida-pseudo.