Clean up xyz vs. h5 config file parsing

ACEsuit / mace

MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.

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Clean up xyz vs. h5 config file parsing #462

Open bernstei opened 2 weeks ago

bernstei commented 2 weeks ago

Make it possible to read any configuration file that ase.io.read can handle, without hard-wiring specific file suffixes, except for separately treating hdf5 files (suffixes of .h5 and .hdf5). Also handle directories containing a list of hdf5 files (presumably sharded).

closes #415