fix xc partner issue

Author: EBB2675

src/nomad_simulations/schema_packages/model_method.py

@@ -269,8 +269,8 @@ class EmpiricalDispersionModel(BaseModelMethod):
     )
 
     # TODO later: link to XCComponent(s)
-    xc_partner = Quantity(
-        type=str,
+    xc_partner_ref = Quantity(
+        type=Reference(SectionProxy('XCFunctional')),
         description="Base XC functional used/tuned for (e.g. 'PBE', 'SCAN', 'B3LYP').",
     )
 
@@ -655,7 +655,7 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
 
         for contribution in self.contributions or []:
             if (
-                isinstance(contribution, ExplicitDispersionModel)
+                isinstance(contribution, EmpiricalDispersionModel)
                 and contribution.xc_partner_ref is None
             ):
                 contribution.xc_partner_ref = self.xc

tests/test_model_method.py

@@ -684,10 +684,10 @@ def test_solvation_derives_optical_eps_if_only_n_given():
     assert pytest.approx(ism.dielectric_constant_optical, rel=1e-12) == 1.50**2
 
 
-def test_dft_sets_explicit_dispersion_xc_partner_ref():
+def test_dft_sets_empirical_dispersion_xc_partner_ref():
     dft = DFT()
     dft.xc = XCFunctional(functional_key='PBE')
-    edm = ExplicitDispersionModel(model='D3BJ', damping_function='BJ')
+    edm = EmpiricalDispersionModel(model='D3BJ', damping_function='BJ')
     dft.m_add_sub_section(type(dft).contributions, edm)
 
     dft.normalize(EntryArchive(), logger=logger)
@@ -762,6 +762,8 @@ def test_dft_nonlocal_addon_creates_new_nonlocal_for_mismatched_existing_type():
     assert len(new_terms) == 1
     assert new_terms[0].type == 'rVV10'
     assert new_terms[0].xc_partner_ref is dft.xc
+
+
 _COMMON_XC_CASES = [
     # ---------------- LDA ----------------
     ('LDA', 'LDA'),