BROKEN: try indices and auxiliary_signals

FAIRmat-NFDI · Dec 20, 2024 · 5228795 · 5228795
1 parent 8549eaa
commit 5228795
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Showing 2 changed files with 20 additions and 19 deletions.
diff --git a/src/nomad_parser_plugin_boss/parsers/parser.py b/src/nomad_parser_plugin_boss/parsers/parser.py
@@ -139,14 +139,11 @@ def compute_parameters(rank: int):
             # Save slices
             slice_path = f'parameter_slices/{parameter_counter}'
             section = archive.data.m_setdefault(slice_path)
+            main_data = archive.data.parameter_slices[0].m_annotations
             if parameter_counter == 0:
-                archive.data.parameter_slices[0].m_annotations['h5web'] = (
-                    H5WebAnnotation(auxiliary_signals=[])
-                )
+                main_data['h5web'] = H5WebAnnotation(auxiliary_signals=[])
             else:
-                archive.data.parameter_slices[0].m_annotations[
-                    'h5web'
-                ].auxiliary_signals.append('../' + slice_path)
+                main_data['h5web'].auxiliary_signals.append('/data/' + slice_path)
 
             section.fitted_values = np.array(mu_all_slices)
             section.fitted_stddevs = np.sqrt(var_all_slices)

diff --git a/src/nomad_parser_plugin_boss/schema_packages/schema_package.py b/src/nomad_parser_plugin_boss/schema_packages/schema_package.py
@@ -30,7 +30,7 @@ class ParameterSpaceSlice(Schema):
     m_def = Section(
         a_h5web=H5WebAnnotation(
             signal='./fitted_values',
-            axes=['blank', 'parameter_2_values', 'parameter_1_values'],
+            axes=['parameter_1_values', 'parameter_2_values'],
         )
     )
 
@@ -43,18 +43,13 @@ class ParameterSpaceSlice(Schema):
     fitted_stddevs = Quantity(type=HDF5Dataset, unit='eV')
 
     parameter_1_values = Quantity(
-        type=HDF5Dataset, a_h5web=H5WebAnnotation(long_name='')
+        type=HDF5Dataset, a_h5web=H5WebAnnotation(long_name='', indices=1)
     )
 
     parameter_2_values = Quantity(
-        type=HDF5Dataset, a_h5web=H5WebAnnotation(long_name='')
+        type=HDF5Dataset, a_h5web=H5WebAnnotation(long_name='', indices=2)
     )
 
-    blank = Quantity(type=HDF5Dataset, a_h5web=H5WebAnnotation())
-
-    def normalize(self, archive, logger):
-        self.blank = np.array([])
-
 
 class PotentialEnergySurfaceFit(Schema):
     m_def = Section(
@@ -71,16 +66,25 @@ class PotentialEnergySurfaceFit(Schema):
 
     parameter_slices = SubSection(sub_section=ParameterSpaceSlice.m_def, repeats=True)
 
-
     def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger'):
         if isinstance(self.parameter_names, list):
             if len(self.parameter_names) == (n_slices := len(self.parameter_slices)):
-                for slice_indices, parameter_slice in zip(generate_slices(n_slices), self.parameter_slices):
+                for slice_indices, parameter_slice in zip(
+                    generate_slices(n_slices), self.parameter_slices
+                ):
                     main_rank, upper_rank = slice_indices
-                    parameter_slice.parameter_1_values.m_annotations['h5web'].long_name = self.parameter_names[main_rank]
-                    parameter_slice.parameter_2_values.m_annotations['h5web'].long_name = self.parameter_names[upper_rank]
+                    parameter_slice.parameter_1_values.m_annotations[
+                        'h5web'
+                    ].long_name = self.parameter_names[main_rank]
+                    parameter_slice.parameter_2_values.m_annotations[
+                        'h5web'
+                    ].long_name = self.parameter_names[upper_rank]
             else:
-                logger.warning('Length mismatch between parameter names and slices. Not updating annotations.', n_names=len(self.parameter_names), n_slices=n_slices)
+                logger.warning(
+                    'Length mismatch between parameter names and slices. Not updating annotations.',
+                    n_names=len(self.parameter_names),
+                    n_slices=n_slices,
+                )
 
 
 m_package.__init_metainfo__()