diff --git a/src/main/scala/eu/nomad_lab/parsers/OrcaParser.scala b/src/main/scala/eu/nomad_lab/parsers/OrcaParser.scala index 74fb3281180571ef7af4d25435f02dd53a7ac53c..9c1f3f74b5e369a29744abb919ea8422a082e434 100644 --- a/src/main/scala/eu/nomad_lab/parsers/OrcaParser.scala +++ b/src/main/scala/eu/nomad_lab/parsers/OrcaParser.scala @@ -21,8 +21,12 @@ object OrcaParser extends SimpleExternalParserGenerator( )) :: Nil ), mainFileTypes = Seq("text/.*"), - //TODO: Update the replacement string (mainFileRe) - mainFileRe = """ORCAORCAORCA""".r, + mainFileRe = """\s+\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s* +\s+\* O R C A \*\s* +\s+\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\*\**\s* +\s* +\s*--- An Ab Initio, DFT and Semiempirical electronic structure package ---\s* +""".r, cmd = Seq(DefaultPythonInterpreter.pythonExe(), "${envDir}/parsers/orca/parser/parser-orca/orca_parser.py", "--uri", "${mainFileUri}", "${mainFilePath}"), resList = Seq( @@ -36,5 +40,6 @@ object OrcaParser extends SimpleExternalParserGenerator( dirMap = Map( "parser-orca" -> "parsers/orca/parser/parser-orca", "nomad_meta_info" -> "nomad-meta-info/meta_info/nomad_meta_info" - ) ++ DefaultPythonInterpreter.commonDirMapping() + ) ++ DefaultPythonInterpreter.commonDirMapping(), + metaInfoEnv = Some(lab.meta.KnownMetaInfoEnvs.orca) )