rename settings as well

Author: EBB2675

src/nomad_simulations/schema_packages/model_method.py

@@ -223,6 +223,8 @@ class EmpiricalDispersionModel(BaseModelMethod):
 
     Covers pairwise-additive (D2/D3/D3(BJ)/D4), density-dependent (TS/TS-SCS),
     many-body dispersion (MBD, e.g. MBD@rsSCS), and exchange-hole based XDM.
+    In literature, `DFT-D` is often used as an umbrella label; this schema stores
+    the concrete generation explicitly when available (e.g. D2, D3, D3BJ, D4).
 
     References
     ----------

src/nomad_simulations/schema_packages/numerical_settings.py

@@ -1287,7 +1287,7 @@ class SolvationSettings(NumericalSettings):
     )
 
 
-class DispersionKnob(ArchiveSection):
+class EmpiricalDispersionKnob(ArchiveSection):
     """
     A single typed numerical knob for an empirical dispersion correction.
 
@@ -1336,13 +1336,13 @@ class DispersionKnob(ArchiveSection):
     )
 
 
-class DispersionSettings(NumericalSettings):
+class EmpiricalDispersionSettings(NumericalSettings):
     """
     Numerical and evaluation settings for an empirical dispersion correction.
 
     This section contains discrete switches and environment choices (e.g. whether
     to include higher-order dispersion terms, which density partitioning is used),
-    as well as typed scalar parameters stored as `DispersionKnob`.
+    as well as typed scalar parameters stored as `EmpiricalDispersionKnob`.
     """
 
     # switches for term inclusion / order
@@ -1402,7 +1402,7 @@ class DispersionSettings(NumericalSettings):
 
     # typed scalar parameters
     knobs = SubSection(
-        sub_section=DispersionKnob.m_def,
+        sub_section=EmpiricalDispersionKnob.m_def,
         repeats=True,
         description="""
         Typed scalar parameters (knobs) for the dispersion correction.

tests/test_numerical_settings.py

@@ -4,8 +4,8 @@
 from nomad.units import ureg
 
 from nomad_simulations.schema_packages.numerical_settings import (
-    DispersionKnob,
-    DispersionSettings,
+    EmpiricalDispersionKnob,
+    EmpiricalDispersionSettings,
     KLinePath,
     KMesh,
     KSpaceFunctionalities,
@@ -491,27 +491,27 @@ def test_resolve_points(self, k_line_path: KLinePath):
         assert np.allclose(k_line_path.points, points)
 
 
-class TestDispersionSettings:
+class TestEmpiricalDispersionSettings:
     """
     Tests for dispersion numerical settings schema:
-      - typed physical constraints via DispersionKnob
-      - container section DispersionSettings
+      - typed physical constraints via EmpiricalDispersionKnob
+      - container section EmpiricalDispersionSettings
     """
 
     def test_knobs_roundtrip_and_normalize_noop(self):
         """
         Knobs should be storable and survive normalize() unchanged
         (no special normalization is defined currently).
         """
-        dns = DispersionSettings(
+        dns = EmpiricalDispersionSettings(
             include_c8=True,
             include_three_body_atm=False,
             partition_scheme='Hirshfeld',
             density_source='valence-only',
             knobs=[
-                DispersionKnob(kind='s6', applies_to='pairwise', value=1.0),
-                DispersionKnob(kind='a1', applies_to='pairwise', value=0.40),
-                DispersionKnob(kind='a2', applies_to='pairwise', value=4.00),
+                EmpiricalDispersionKnob(kind='s6', applies_to='pairwise', value=1.0),
+                EmpiricalDispersionKnob(kind='a1', applies_to='pairwise', value=0.40),
+                EmpiricalDispersionKnob(kind='a2', applies_to='pairwise', value=4.00),
             ],
         )
 
@@ -543,7 +543,7 @@ def test_switch_fields(
         """
         Basic storage test for the inclusion switches and max_dispersion_order.
         """
-        dns = DispersionSettings(
+        dns = EmpiricalDispersionSettings(
             include_three_body_atm=include_three_body_atm,
             include_c8=include_c8,
             include_c10=include_c10,
@@ -570,7 +570,7 @@ def test_environment_fields(self, partition_scheme, charge_model, density_source
         """
         Storage test for environment/charge/density-source categorical fields.
         """
-        dns = DispersionSettings(
+        dns = EmpiricalDispersionSettings(
             partition_scheme=partition_scheme,
             charge_model=charge_model,
             density_source=density_source,
@@ -586,10 +586,12 @@ def test_multiple_knobs_same_kind_allowed(self):
         It should be allowed to store multiple knobs of the same kind if they
         apply to different contributions (or even if not, schema-wise).
         """
-        dns = DispersionSettings(
+        dns = EmpiricalDispersionSettings(
             knobs=[
-                DispersionKnob(kind='s9', applies_to='three_body_atm', value=1.0),
-                DispersionKnob(kind='s9', applies_to='pairwise', value=0.0),
+                EmpiricalDispersionKnob(
+                    kind='s9', applies_to='three_body_atm', value=1.0
+                ),
+                EmpiricalDispersionKnob(kind='s9', applies_to='pairwise', value=0.0),
             ]
         )
         dns.normalize(EntryArchive(), logger=logger)