bug fix

hjkgrp · Oct 20, 2023 · 8ffe055 · 8ffe055
1 parent 80994af
commit 8ffe055
Showing 1 changed file with 1 addition and 1 deletion.
diff --git 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)