diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py index 63d0040f07bb2eebb6aa2702189e712131c2ca00..4e4f255c86a895f0050d127406f220dd2a0f1ca4 100644 --- a/parser/parser-orca/orca_parser.py +++ b/parser/parser-orca/orca_parser.py @@ -379,8 +379,7 @@ def buildSinglePointMatcher(): startReStr = r"\s*\*\*\*\s*THE OPTIMIZATION HAS CONVERGED\s*\*\*\*\s*", sections = ["x_orca_final_geometry"], subMatchers = [ - SM(r"\s+(?P<x_orca_atom_labels_geo_opt>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x_geo_opt>[-+0-9.]+)\s+(?P<orca_atom_positions_y_geo_opt>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z_geo_opt>[-+0-9.]+)", repeats = True), - SM() + SM(r"\s+(?P<x_orca_atom_labels_geo_opt>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x_geo_opt>[-+0-9.]+)\s+(?P<orca_atom_positions_y_geo_opt>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z_geo_opt>[-+0-9.]+)", repeats = True) ] ) ]