hghcomphys / pantea

A Python library for developing machine learning interatomic potentials, based on Google JAX.

Home Page:https://pantea.readthedocs.io

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read structure from ASE atoms

hghcomphys opened this issue · comments

Adding a from_ase_atoms() method to Structure.
This allows to read different formats to ASE atoms and then read it into Structure.
Same thing can be used for a write method as well.

Static method create_from_ase(atoms) was added (see #13).