diff --git a/app.py b/app.py index be9ff82a2..117d0c227 100644 --- a/app.py +++ b/app.py @@ -1036,7 +1036,7 @@ def descriptor_generator(name, structure, prediction_type, is_entry): '; pd: ',os.path.exists(zeo_folder + name + '_pd.txt'), '; pov: ', os.path.exists(zeo_folder + name + '_pov.txt')) return 'FAILED' geo_dict = {'name':basename, 'cif_file':cif_file, 'Di':largest_included_sphere, 'Df': largest_free_sphere, 'Dif': largest_included_sphere_along_free_sphere_path, - 'cell_v': crystal_density, 'VSA':VSA, 'GSA': GSA, 'VPOV': VPOV, 'GPOV':GPOV, 'POAV_vol_frac':POAV_volume_fraction, + 'cell_v': unit_cell_volume, 'VSA':VSA, 'GSA': GSA, 'VPOV': VPOV, 'GPOV':GPOV, 'POAV_vol_frac':POAV_volume_fraction, 'PONAV_vol_frac':PONAV_volume_fraction, 'GPOAV':GPOAV,'GPONAV':GPONAV,'POAV':POAV,'PONAV':PONAV} dict_list.append(geo_dict) geo_df = pd.DataFrame(dict_list)