Commit 13febbcc authored by Aliaksei Mazheika's avatar Aliaksei Mazheika
Browse files

adding new acrolein test, and fixing its failure

parent d2ec7d43
......@@ -313,8 +313,7 @@ def build_TurbomoleMainFileSimpleMatcher():
EigenvaluesSubMatcher = SM(name = 'Eigenvalues',
repeats = False,
sections = ["section_eigenvalues"],
startReStr = r"\s*(?:alpha:|(?: irrep)\s*(?P<x_turbomole_irreducible_representation_state_str>[0-9a-z\s]+))\s*",
forwardMatch = True,
startReStr = r"\s*orbitals .* will be written to file.*",
subMatchers = [
SM(r"\s*(?:alpha:)\s*"),
SM(r"\s*(?: irrep)\s*(?P<x_turbomole_irreducible_representation_state_str>[0-9a-z\s]+)",
......@@ -530,10 +529,10 @@ def build_TurbomoleMainFileSimpleMatcher():
SM (name = 'NewRun',
startReStr = r"\s*Copyright \(C\) ",
endReStr = r"\s*\*\*\*\*\s",
repeats = True,
repeats = False,
required = True,
forwardMatch = True,
fixedStartValues={'program_name': 'x_turbomole', 'program_basis_set_type': 'GTOs' },
fixedStartValues={'program_name': 'turbomole', 'program_basis_set_type': 'GTOs' },
#sections = ['section_single_configuration_calculation'],
subMatchers = [
#controlInOutSubMatcher,
......
......@@ -21,7 +21,7 @@ object TurbomoleParser extends SimpleExternalParserGenerator(
)) :: Nil
),
mainFileTypes = Seq("text/.*"),
mainFileRe = """\s*(?<progr>[a-zA-z0-9_]+)(?:\([^()]+\)) : TURBOMOLE\s*(?<version>.*)
mainFileRe = """\s*(?<progr>[a-zA-z0-9_]+)\s*(?:\([^()]+\))\s*:\s*TURBOMOLE\s*(?<version>.*)
\s*Copyright \(C\) [0-9]+ TURBOMOLE GmbH, Karlsruhe
""".r,
cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/turbomole/parser/parser-turbomole/TurbomoleParser.py",
......
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