Add tests data

Author: ladinesa

src/nomad_simulation_parsers/parsers/exciting/parser.py

@@ -1,4 +1,5 @@
 import os
+from importlib import reload
 from typing import Any
 
 import numpy as np
@@ -22,6 +23,7 @@
     remove_mapping_annotations,
     search_files,
 )
+from nomad_simulation_parsers.schema_packages import exciting
 
 from .eigval_parser import EigvalFileParser
 from .info_parser import InfoFileParser
@@ -141,7 +143,7 @@ def get_eigenvalues(self, source: dict[str, Any]):
 
 class ExcitingArchiveWriter(ArchiveWriter):
     def write_to_archive(self) -> None:
-        from nomad_simulation_parsers.schema_packages import exciting
+        reload(exciting)
 
         maindir = os.path.dirname(self.mainfile)
         mainbase = os.path.basename(self.mainfile)

src/nomad_simulation_parsers/parsers/fhiaims/out_parser.py

@@ -416,7 +416,7 @@ def init_quantities(self):
             Quantity(
                 'self_consistency',
                 r'Begin self\-consistency iteration #\s*\d+([\s\S]+?'
-                'Total energy evaluation[s:\d\. ]+)',
+                r'Total energy evaluation[s:\d\. ]+)',
                 repeats=True,
                 sub_parser=TextParser(quantities=scf_quantities),
             ),
@@ -464,7 +464,7 @@ def init_quantities(self):
             Quantity(
                 'energy',
                 rf'{RE_N} *Energy and forces in a compact form:([\s\S]+?(?:{RE_N}{RE_N}'
-                '|Electronic free energy\s*:\s*[\d\.\-Ee]+ eV))',
+                rf'|Electronic free energy\s*:\s*[\d\.\-Ee]+ eV))',
                 str_operation=str_to_energy_components,
                 repeats=False,
                 convert=False,
@@ -549,7 +549,7 @@ def init_quantities(self):
                         Quantity(
                             'kind',
                             r'Evaluating non\-empirical van der Waals correction '
-                            '\(([\w /]+)\)',
+                            r'\(([\w /]+)\)',
                             repeats=False,
                             convert=False,
                             flatten=False,

src/nomad_simulation_parsers/schema_packages/exciting.py

@@ -143,4 +143,8 @@
 outputs.ElectronicDensityOfStates.projected_dos.m_annotations[
     MAPPING_ANNOTATION_KEY
 ] = dict(dos_xml=Mapper(mapper='dos.partialdos.diagram'))
-m_package.__init_metainfo__()
+
+try:
+    m_package.__init_metainfo__()
+except Exception:
+    pass