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Very similar to HubbardUtils.
providing support for aiida-atomistic in Pw CalcJob and BaseWorkChain Optional support for aiida-atomistic We do a try/except/else import. Also, support in PwRelaxWorkChain. introducing support in bands.py Structure_classes tuple instead of explicit tuple of types for output structure of pw calcjob. Fixing `seekpath_structure_analysis` Fixing `convert_qe_to_aiida_structure` bugfix in convert_qe_to_aiida_structure adding basic supported properties for atomistic SData. Adding standard properties in supported for PwCalculation. changing the function name for the unsupported properties check.
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This is a PR for the support of the new aiida-atomistic.
For now, I added the support for
tot_chargeandhubbard, for testing.Missing several things, like docs, tests, more props....