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pyiron-dev / pyiron-conceptual-dict

First trial for pyiron based conceptual dictionary for use with ontologies and OpenBis
BSD 3-Clause "New" or "Revised" License
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Dependencies - replace pyiron_atomistics with pyiron_io #1

Open jan-janssen opened 3 months ago

jan-janssen commented 3 months ago

Is it possible to instead of loading the job using pr.load() to access the output of the job use pyiron-hdf5-format to access the job? The goal would be that only a single converter has to be written and the same output mapping can be used for all pyiron jobs like LAMMPS, SPHInX and VASP. If there are quantities missing in the HDF5 files of one or the other job, then pyiron-hdf5-format should handle the conversion. In addition, using pyiron-hdf5-format should be faster as it does not require so many imports as pyiron_atomistics. In the long term the goal would be that both the GenericOutput and the pyiron table use pyiron-hdf5-format still that might take some more time.

jan-janssen commented 3 weeks ago

pyiron_io is now archived - please use pyiron_dataclasses instead: https://github.com/pyiron/pyiron_dataclasses