save_labels_in_zarr_file

Saves the calculated labels for OFDFT - calculations into a .zarr file.

save_density_fitted_data(path: Path, mol_with_density_basis: Mole, kohn_sham_basis: str, path_to_basis_info: str, molecular_data: dict, mol_id: str, **dataset_kwargs)

Saves the labels for machine learning into a .zarr file. See Notes/Dataformat for an overview of the structure of the zarr file and the overall dataformat. :param path: Path to the location where the zarr file should be saved :param mol_with_density_basis: the molecule object in the orbital basis :param kohn_sham_basis: nwchem string of the basis in which the ks-calculation was carried out :param path_to_basis_info: relative path to the basis info file :param molecular_data: the dict which contains the results of the density fitting :param mol_id: string to identify the molecule :param dataset_kwargs: keyword arguments to be passed to zarr

Notes

strings and integers are saved as numpy arrays and can be accessed with [()]