diff --git a/parser/parser-orca/orca_parser.py b/parser/parser-orca/orca_parser.py index 4e4f255c86a895f0050d127406f220dd2a0f1ca4..30ec470c614c8a4f5ebb9b7e4c16be0bd418d7d7 100644 --- a/parser/parser-orca/orca_parser.py +++ b/parser/parser-orca/orca_parser.py @@ -127,12 +127,12 @@ def build_OrcaMainFileSimpleMatcher(): return SM( name = 'root', weak = True, - startReStr = r"\s*\* O R C A \*\s", + startReStr = r"\s*\* O R C A \*\s*", forwardMatch = True, sections = ["section_run"], subMatchers = [ SM(name = 'ProgramHeader', - startReStr = r"\s*\* O R C A \*\s", + startReStr = r"\s*\* O R C A \*\s*", subMatchers = [ SM(r"\s*Program Version\s*(?P<program_version>[0-9a-zA-Z_.]*)"), SM(r" *\(\$Date\: *(?P<orca_program_compilation_date>[0-9/]+) at (?P<orca_program_compilation_time>[0-9:]+)") @@ -151,7 +151,7 @@ def buildSinglePointMatcher(): subMatchers = [ # Get atomic positions: SM(name = 'Atomic Coordinates', - startReStr = r"CARTESIAN COORDINATES (ANGSTROEM)\s*", + startReStr = r"CARTESIAN COORDINATES \(ANGSTROEM\)\s*", sections = ["x_orca_atom_positions"], subMatchers = [ SM(r"\s+(?P<x_orca_atom_labels>[a-zA-Z]+)\s+(?P<x_orca_atom_positions_x>[-+0-9.]+)\s+(?P<orca_atom_positions_y>[-+0-9.]+)\s+(?P<x_orca_atom_positions_z>[-+0-9.]+)", repeats = True)