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sandipde avatar sandipde commented on August 24, 2024

I believe this is better. tested. works fine

    if extract_atomic_energies:
        atoms_without_iso_atoms = []

        for idx, atoms in enumerate(atoms_list):
            isolated_atom_config = atoms.info.get("config_type") == "IsolatedAtom"
            #if len(atoms) == 1:
            if isolated_atom_config:
                if energy_key in atoms.info.keys():
                    atomic_energies_dict[
                        atoms.get_atomic_numbers()[0]
                    ] = atoms.info[energy_key]
                else:
                    logging.warning(
                        f"Configuration '{idx}' is marked as 'IsolatedAtom' "
                        "but does not contain an energy."
                    )
            else:
                atoms_without_iso_atoms.append(atoms)

        if len(atomic_energies_dict) > 0:
            logging.info("Using isolated atom energies from training file")

        atoms_list = atoms_without_iso_atoms

from mace.

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