Added a bunch of method related processing.

nomad/metainfo/encyclopedia.py

@@ -243,6 +243,12 @@ class Calculation(MSection):
         Version of the code used for the calculation.
         """
     )
+    functional_long_name = Quantity(
+        type=str,
+        description="""
+        Full identified for the used exchange-correlation functional.
+        """
+    )
     lattice_parameters = Quantity(
         type=np.dtype('f8'),
         shape=[6],
@@ -307,6 +313,18 @@ class Calculation(MSection):
         Defines the type of run identified for this entry.
         """
     )
+    smearing_kind = Quantity(
+        type=MEnum("gaussian", "fermi", "marzari-vanderbilt", "methfessel-paxton", "tetrahedra"),
+        description="""
+        Smearing function used for the electronic structure calculation.
+        """
+    )
+    smearing_parameter = Quantity(
+        type=float,
+        description="""
+        Parameter for smearing, usually the width.
+        """
+    )
 
 
 class Encyclopedia(MSection):

nomad/normalizing/normalizer.py

@@ -19,10 +19,12 @@ from nomad.parsing import AbstractParserBackend
 from nomad.utils import get_logger
 
 s_system = 'section_system'
+s_method = 'section_method'
 s_scc = 'section_single_configuration_calculation'
 s_frame_sequence = 'section_frame_sequence'
 s_sampling_method = "section_sampling_method"
 r_scc_to_system = 'single_configuration_calculation_to_system_ref'
+r_scc_to_method = 'single_configuration_to_calculation_method_ref'
 r_frame_sequence_local_frames = 'frame_sequence_local_frames_ref'
 r_frame_sequence_to_sampling = "frame_sequence_to_sampling_ref"
 
@@ -96,6 +98,7 @@ class SystemBasedNormalizer(Normalizer, metaclass=ABCMeta):
         entry. The selection depends on the type of calculation.
         """
         system_idx = None
+        scc_idx = None
 
         # Try to find a frame sequence, only first found is considered
         try:
@@ -118,7 +121,8 @@ class SystemBasedNormalizer(Normalizer, metaclass=ABCMeta):
         if len(frame_seqs) == 0:
             try:
                 sccs = self._backend[s_scc]
-                scc = sccs[-1]
+                scc_idx = -1
+                scc = sccs[scc_idx]
                 system_idx = scc["single_configuration_calculation_to_system_ref"]
             except Exception:
                 sccs = []
@@ -138,6 +142,8 @@ class SystemBasedNormalizer(Normalizer, metaclass=ABCMeta):
                     'chose "representative" system for normalization',
                 )
 
+        self._backend.add_tmp_value("section_run", "representative_scc_idx", scc_idx)
+        self._backend.add_tmp_value("section_run", "representative_system_idx", system_idx)
         return system_idx
 
     def __normalize_system(self, g_index, representative, logger=None) -> bool:

tests/normalizing/test_encyclopedia.py

@@ -182,7 +182,7 @@ def test_2d_material_identification():
     )]
     space_group_number = 191
     norm_hash_string = structure.get_symmetry_string(space_group_number, wyckoff_sets)
-    graphene_material_hash = hash(norm_hash_string, length=128)
+    graphene_material_hash = hash(norm_hash_string)
 
     # Graphene orthogonal cell
     graphene = Atoms(
@@ -274,7 +274,7 @@ def test_2d_material_identification():
     ]
     space_group_number = 11
     norm_hash_string = structure.get_symmetry_string(space_group_number, wyckoff_sets)
-    mos2_material_hash = hash(norm_hash_string, length=128)
+    mos2_material_hash = hash(norm_hash_string)
 
     # MoS2 orthogonal cell
     atoms = Atoms(
@@ -437,3 +437,4 @@ def test_method_metainfo(single_point):
     assert enc.calculation.code_name == "FHI-aims"
     assert enc.calculation.code_version == "010314"
     assert enc.calculation.mainfile_uri == "nmd://Rtest_upload_id/data/test/mainfile.txt"
+    assert enc.calculation.functional_long_name == "GGA_C_PBE+GGA_X_PBE"