Added a function for getting the regex that is used to match the main file, added a dependency.

parser/parser-cp2k/cp2kparser/parser.py

@@ -60,6 +60,17 @@ class CP2KParser(ParserInterface):
         # for the version is found, use the main parser for CP2K 2.6.2
         self.setup_main_parser({"version_id": version_id, "run_type": run_type})
 
+    @staticmethod
+    def get_mainfile_regex():
+        regex_str = (
+            "  \*\*\*\* \*\*\*\* \*\*\*\*\*\*  \*\*  PROGRAM STARTED AT\s.*\n"
+            " \*\*\*\*\* \*\* \*\*\*  \*\*\* \*\*   PROGRAM STARTED ON\s*.*\n"
+            " \*\*    \*\*\*\*   \*\*\*\*\*\*    PROGRAM STARTED BY .*\n"
+            " \*\*\*\*\* \*\*    \*\* \*\* \*\*   PROGRAM PROCESS ID .*\n"
+            "  \*\*\*\* \*\*  \*\*\*\*\*\*\*  \*\*  PROGRAM STARTED IN .*\n"
+        )
+        return regex_str
+
     def get_metainfo_filename(self):
         return "cp2k.nomadmetainfo.json"
 

setup.py

@@ -21,6 +21,7 @@ def main():
         package_dir={'': 'parser/parser-cp2k'},
         packages=find_packages(),
         install_requires=[
+            'future',
             'pint',
             'numpy',
             'mdtraj',