diff --git a/atomdb/datasets/numeric/run.py b/atomdb/datasets/numeric/run.py index f70d578..c24ef5f 100644 --- a/atomdb/datasets/numeric/run.py +++ b/atomdb/datasets/numeric/run.py @@ -36,11 +36,22 @@ from atomdb.periodic import Element -def load_numerical_hf_data(data_path=None): - """Load data from desnity.out file into a `SpeciesTable`.""" - # set the data path - if data_path is None: - data_path = DEFAULT_DATAPATH +def load_numerical_hf_data(data_path): + """Load data from desnity.out file into a `SpeciesTable`. + + Parameters + ---------- + data_path : str + Path to the directory containing a folder named `raw` where the desnity.out file is stored. + + Returns + ------- + species : dict + Dictionary of atomic species containing the information from the numeric Hartree-Fock calculation. + This is energy components, grid, density, gradient, and laplacian values. + + """ + # set the path to the raw data data_path = os.path.join(data_path, "numeric", "raw") from io import StringIO @@ -180,7 +191,7 @@ def run(elem, charge, mult, nexc, dataset, datapath): f"Expected multiplicity is {expected_mult}." ) - species_table = load_numerical_hf_data(data_path=datapath) + species_table = load_numerical_hf_data(datapath) data = species_table[(atnum, nelec)] #