Added run and workflow2 schemas to yaml

Fix testing

nomad.yaml

@@ -8,6 +8,12 @@ plugins:
   # to make all default plugins work.
   include:
     - 'parsers/magres'
+    - 'runschema'
+    - 'simulationworkflowschema'
   options:
     parsers/magres:
-      python_package: nomad_parser_magres
+      python_package: nomad_parser_magres
+    runschema:
+      python_package: runschema
+    simulationworkflowschema:
+      python_package: simulationworkflowschema

src/nomad_parser_magres/parser.py

@@ -445,7 +445,7 @@ def parse(self, filepath, archive, logger):
 
         # Create Run with Program information
         sec_run = Run()
-        calculation_params = self.magres_file_parser.get('calculation')
+        calculation_params = self.magres_file_parser.get('calculation', {})
         program_name = calculation_params.get('code', '')
         if program_name != 'CASTEP':
             self.logger.error(

tests/test_parser.py

@@ -18,6 +18,7 @@
 
 import pytest
 import numpy as np
+import os
 
 from nomad.datamodel import EntryArchive
 from nomad_parser_magres.parser import MagresParser
@@ -35,11 +36,10 @@ def parser():
 def test_single_point_ethanol(parser):
     archive = EntryArchive()
     parser.parse(
-        '/home/josepizarro/nomad-parser-magres/tests/data/ethanol_nmr.magres',
+        os.path.join(os.path.dirname(__file__), 'data/ethanol_nmr.magres'),
         archive,
         None,
     )
-    # parser.parse('tests/data/magres/ethanol_nmr.magres', archive, None)
     sec_run = archive.run[-1]
 
     # Program testing