Révision bb387578

b/modules/screening.py
46 46 
    # Assign values
47 47 
    for i, conf in enumerate(conf_list):
48 48 
        assign_prop(conf, 'idx', i)
49 
        assign_prop(conf, 'iso', calc_dirs[i])
49 50 
        if 'energy' in magns:
50 51 
            assign_prop(conf, 'energy', conf_enrgs[i])
51 52 
        if 'moi' in magns:
......
909 910 
                                                     norm_vect, slab_nghbs,
910 911 
                                                     molec_nghbs, coll_coeff,
911 912 
                                                     height, excl_atom)
913 
                slab_molec.info = {**slab_molec.info, **new_molec.info}
912 914 
                if not collision and \
913 915 
                        not any([np.allclose(slab_molec.positions,
914 916 
                                             conf.positions)
......
1063 1065 
                                      inp_vars['confs_per_magn'],
1064 1066 
                                      inp_vars['code'])
1065 1067 
    surf = adapt_format('ase', inp_vars['surf_file'], inp_vars['special_atoms'])
1068 
    surf.info = {}
1066 1069 
    surf_ads_list = adsorb_confs(selected_confs, surf, inp_vars)
1067 1070 
    if len(surf_ads_list) > inp_vars['max_structures']:
1068 1071 
        surf_ads_list = random.sample(surf_ads_list, inp_vars['max_structures'])

Formats disponibles : Unified diff