Integration of CP2K parser in nomad-fair. More information here...

Integration of CP2K parser in nomad-fair. More information here https://docs.google.com/document/d/1fTjSJIuRtbVWqS4CoXVlrf94MzYDWNqU-jtxkYOVAoQ/edit?usp=sharing.

nomad/dependencies.py

@@ -186,7 +186,11 @@ dependencies = [
     PythonGit(
         name='normalizers/system-type',
         git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/normalizer-system-type',
-        git_commit='nomad-fair')
+        git_commit='nomad-fair'),
+    PythonGit(
+        name='parsers/cp2k',
+        git_url='https://gitlab.mpcdf.mpg.de/nomad-lab/parser-cp2k',
+        git_commit='master')
 ]
 
 dependencies_dict = {dependency.name: dependency for dependency in dependencies}

nomad/parsing/__init__.py

@@ -92,7 +92,18 @@ parsers = [
             r'^(.*\n)*'
             r'?\s*Invoking FHI-aims \.\.\.'
             r'?\s*Version')
-    )
+    ),
+    LegacyParser(
+        python_git=dependencies['parsers/cp2k'],
+        parser_class_name='cp2kparser.CP2KParser',
+        main_file_re=r'^.*\.out$',  # This looks for files with .out
+        main_contents_re=(
+            '  \*\*\*\* \*\*\*\* \*\*\*\*\*\*  \*\*  PROGRAM STARTED AT\s.*\n'
+            ' \*\*\*\*\* \*\* \*\*\*  \*\*\* \*\*   PROGRAM STARTED ON\s*.*\n'
+            ' \*\*    \*\*\*\*   \*\*\*\*\*\*    PROGRAM STARTED BY .*\n'
+            ' \*\*\*\*\* \*\*    \*\* \*\* \*\*   PROGRAM PROCESS ID .*\n'
+            '  \*\*\*\* \*\*  \*\*\*\*\*\*\*  \*\*  PROGRAM STARTED IN .*\n')
+    ),
 ]
 """ Instanciation and constructor based config of all parsers. """
 

tests/test_parsing.py

@@ -30,7 +30,8 @@ parser_examples = [
     ('parsers/exciting', 'tests/data/parsers/exciting/Ag/INFO.OUT'),
     ('parsers/exciting', 'tests/data/parsers/exciting/GW/INFO.OUT'),
     ('parsers/vasp', 'tests/data/parsers/vasp.xml'),
-    ('parsers/fhi-aims', 'tests/data/parsers/aims.out')
+    ('parsers/fhi-aims', 'tests/data/parsers/aims.out'),
+    ('parsers/cp2k', 'tests/data/parsers/cp2k/si_bulk8.out')
 ]