diff --git a/parser/parser-wien2k/wien2k_parser_struct.py b/parser/parser-wien2k/wien2k_parser_struct.py index fb10a7e23f5c30614fc20c081aad70b079b3b83a..5ca2384861b7612f20c156d4763b3476ac441220 100644 --- a/parser/parser-wien2k/wien2k_parser_struct.py +++ b/parser/parser-wien2k/wien2k_parser_struct.py @@ -32,7 +32,8 @@ def buildStructureMatchers(): subMatchers = [ SM(name = 'systemName', startReStr = r"(?P<x_wien2k_system_nameIn>.*)"), - SM(r"\w+\s*LATTICE,NONEQUIV\.ATOMS:\s*(?P<x_wien2k_nonequiv_atoms>[0-9]+)"), + SM(r"\w+\s*LATTICE,NONEQUIV\.ATOMS.\s*(?P<x_wien2k_nonequiv_atoms>[0-9]+)"), + SM(r"(?P<x_wien2k_calc_mode>.*)"), SM(r"\s*ATOM\s*[-0-9]+:\s*X=(?P<x_wien2k_atom_pos_x>[-+0-9.eEdD]+)\s*Y=(?P<x_wien2k_atom_pos_y>[-+0-9.eEdD]+)\s*Z=(?P<x_wien2k_atom_pos_z>[-+0-9.eEdD]+)", repeats=True, sections=["x_wien2k_section_equiv_atoms"],