diff --git a/mofa/simulation/cif2lammps/cif2system.py b/mofa/simulation/cif2lammps/cif2system.py index a3b6fca0..67b2ed16 100644 --- a/mofa/simulation/cif2lammps/cif2system.py +++ b/mofa/simulation/cif2lammps/cif2system.py @@ -314,7 +314,7 @@ def initialize_system(filename, charges=False, small_molecule_cutoff=5, read_pym data['index'] = index SM = nx.relabel_nodes(SM, sm_remap) - return {'box': (A, B, C, alpha, beta, gamma), 'graph': framework, 'SM_graph': SM, 'max_ind': index} + return {'box': (A, B, C, alpha, beta, gamma), 'graph': framework, 'SM_graph': SM, 'max_ind': index, 'names': names} def duplicate_system(system, replications, small_molecule_cutoff=10):