gfall.py 文件源码

def __init__(self, session, fname, ions=None, ds_short_name="ku_latest"):
        self.session = session
        self.gfall_reader = GFALLReader(fname)
        if ions is not None:
            try:
                ions = parse_selected_species(ions)
            except ParseException:
                raise ValueError('Input is not a valid species string {}'.format(ions))
            ions = pd.DataFrame.from_records(ions, columns=["atomic_number", "ion_charge"])
            self.ions = ions.set_index(['atomic_number', 'ion_charge'])
        else:
            self.ions = None

        self.data_source = DataSource.as_unique(self.session, short_name=ds_short_name)
        if self.data_source.data_source_id is None:  # To get the id if a new data source was created
            self.session.flush()