convert_to_pacemaker_pickle

convert_to_pacemaker_pickle#

autoplex.fitting.common.utils.convert_to_pacemaker_pickle(atoms_list, output_filename, isolated_atom_energies=None, ref_energy_name='REF_energy', ref_force_name='REF_forces')[source]#

Convert a list of ASE atoms to a pickled pandas DataFrame for Pacemaker.

Strictly follows Pacemaker requirements: Columns: energy, forces, ase_atoms, energy_corrected.

Parameters:

  • atoms_list (list[Atoms])

  • output_filename (str)

  • isolated_atom_energies (dict | None)

  • ref_energy_name (str)

  • ref_force_name (str)

Return type:

None