diff --git a/parser/parser-dl_poly/dlPolyParser.py b/parser/parser-dl_poly/dlPolyParser.py index d6c75496a6ad10f325672b632ab17b5de0fd80a1..c35429d803d487e02cd8e74c5ddbc9a6f6bba30a 100644 --- a/parser/parser-dl_poly/dlPolyParser.py +++ b/parser/parser-dl_poly/dlPolyParser.py @@ -206,8 +206,8 @@ def parse(output_file_name): refs_system_description.append(gid) # Configuration core atom_labels = np.array([ atom['atom_name'].As() for atom in frame.atoms ]) - push_array_values(jbe, atom_labels, 'atom_label') - push_array_values(jbe, frame.position_matrix, 'atom_position') + push_array_values(jbe, atom_labels, 'atom_labels') + push_array_values(jbe, frame.position_matrix, 'atom_positions') push_array_values(jbe, frame.box_matrix, 'simulation_cell') push_array_values(jbe, frame.pbc_booleans, 'configuration_periodic_dimensions') if frame.has_velocities: