diff --git a/parser/parser-wien2k/wien2k_parser_struct.py b/parser/parser-wien2k/wien2k_parser_struct.py index 86577926f1fcf391aec2dafbed27d45dd5f899cc..fb10a7e23f5c30614fc20c081aad70b079b3b83a 100644 --- a/parser/parser-wien2k/wien2k_parser_struct.py +++ b/parser/parser-wien2k/wien2k_parser_struct.py @@ -31,7 +31,17 @@ def buildStructureMatchers(): sections = ["section_run", "section_system"], subMatchers = [ SM(name = 'systemName', - startReStr = r"(?P<x_wien2k_system_nameIn>.*)") + startReStr = r"(?P<x_wien2k_system_nameIn>.*)"), + SM(r"\w+\s*LATTICE,NONEQUIV\.ATOMS:\s*(?P<x_wien2k_nonequiv_atoms>[0-9]+)"), + 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"], + subMatchers=[ + SM(r"\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 + ) + ] + ) ]) def get_cachingLevelForMetaName(metaInfoEnv, CachingLvl):