From 67b8b7a75fe67d40dfcd3c82cb42fbab139ce2fb Mon Sep 17 00:00:00 2001
From: JosePizarro3 <jose.pizarro@physik.hu-berlin.de>
Date: Wed, 24 Apr 2024 10:30:49 +0200
Subject: [PATCH] Added run and workflow2 schemas to yaml

Fix testing
---
 nomad.yaml                        | 8 +++++++-
 src/nomad_parser_magres/parser.py | 2 +-
 tests/test_parser.py              | 4 ++--
 3 files changed, 10 insertions(+), 4 deletions(-)

diff --git a/nomad.yaml b/nomad.yaml
index 2c64878..72737f3 100644
--- a/nomad.yaml
+++ b/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
\ No newline at end of file
+      python_package: nomad_parser_magres
+    runschema:
+      python_package: runschema
+    simulationworkflowschema:
+      python_package: simulationworkflowschema
\ No newline at end of file
diff --git a/src/nomad_parser_magres/parser.py b/src/nomad_parser_magres/parser.py
index 8df36c5..f73313e 100644
--- a/src/nomad_parser_magres/parser.py
+++ b/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(
diff --git a/tests/test_parser.py b/tests/test_parser.py
index 4894e08..b8fb828 100644
--- a/tests/test_parser.py
+++ b/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