make ExplicitDispersionModel.xc_partner_ref stable, add tests

Author: EBB2675

src/nomad_simulations/schema_packages/model_method.py

@@ -236,7 +236,6 @@ class ExplicitDispersionModel(BaseModelMethod):
     • S. Grimme et al., J. Chem. Phys. 136, 154105 (2012) - DFT-D3(BJ)
     • A. Tkatchenko, M. Scheffler, Phys. Rev. Lett. 102, 073005 (2009) - TS
     • A. Tkatchenko et al., Phys. Rev. Lett. 108, 236402 (2012) - MBD
-    • O. A. Vydrov, T. Van Voorhis, J. Chem. Phys. 133, 244103 (2010) - VV10
     • C. Steinmann, WIREs Comput. Mol. Sci. 10, e1438 (2020) - overview
     """
 
@@ -274,15 +273,6 @@ class ExplicitDispersionModel(BaseModelMethod):
         """,
     )
 
-    # Deprecated compatibility field. Prefer `xc_partner_ref`.
-    xc_partner = Quantity(
-        type=str,
-        description="""
-        Deprecated string label for the baseline XC partner
-        (e.g. 'PBE', 'SCAN', 'B3LYP'). Prefer `xc_partner_ref`.
-        """,
-    )
-
 
 class RelativityModel(BaseModelMethod):
     """
@@ -391,15 +381,6 @@ class NonlocalCorrelation(BaseModelMethod):
         """,
     )
 
-    # Deprecated compatibility field. Prefer `xc_partner_ref`.
-    xc_partner = Quantity(
-        type=str,
-        description="""
-        Deprecated string label for the baseline XC partner
-        (e.g. 'PBE', 'SCAN', 'B3LYP'). Prefer `xc_partner_ref`.
-        """,
-    )
-
 
 class OrbitalLocalization(BaseModelMethod):
     """Transforming canonical MOs into a localized representation.
@@ -671,7 +652,14 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None:
 
             if base_xc_key:
                 existing_nonlocal.xc_partner_ref = self.xc
-                existing_nonlocal.xc_partner = base_xc_key
+
+        if base_xc_key:
+            for contribution in self.contributions or []:
+                if (
+                    isinstance(contribution, ExplicitDispersionModel)
+                    and contribution.xc_partner_ref is None
+                ):
+                    contribution.xc_partner_ref = self.xc
 
         # XC-specific normalization now handled by XCFunctional
         self.xc.normalize(archive, logger)

tests/test_model_method.py

@@ -684,6 +684,17 @@ 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():
+    dft = DFT()
+    dft.xc = XCFunctional(functional_key='PBE')
+    edm = ExplicitDispersionModel(model='D3BJ', damping_function='BJ')
+    dft.m_add_sub_section(type(dft).contributions, edm)
+
+    dft.normalize(EntryArchive(), logger=logger)
+
+    assert edm.xc_partner_ref is dft.xc
+
+
 def test_dft_nonlocal_addon_creates_nonlocal_contribution_and_sets_partner():
     dft = DFT()
     dft.xc = XCFunctional(functional_key='SCAN + rVV10')
@@ -697,7 +708,6 @@ def test_dft_nonlocal_addon_creates_nonlocal_contribution_and_sets_partner():
     assert len(nonlocal_terms) == 1
     assert nonlocal_terms[0].type == 'rVV10'
     assert nonlocal_terms[0].xc_partner_ref is dft.xc
-    assert nonlocal_terms[0].xc_partner == 'SCAN'
 
 
 def test_dft_nonlocal_addon_reuses_existing_matching_nonlocal_contribution():
@@ -715,7 +725,6 @@ def test_dft_nonlocal_addon_reuses_existing_matching_nonlocal_contribution():
     assert nonlocal_terms[0] is existing_nonlocal
     assert nonlocal_terms[0].type == 'VV10'
     assert nonlocal_terms[0].xc_partner_ref is dft.xc
-    assert nonlocal_terms[0].xc_partner == 'PBE'
 
 
 def test_dft_nonlocal_addon_fills_empty_existing_nonlocal_type():
@@ -733,7 +742,6 @@ def test_dft_nonlocal_addon_fills_empty_existing_nonlocal_type():
     assert nonlocal_terms[0] is existing_nonlocal
     assert nonlocal_terms[0].type == 'VV10'
     assert nonlocal_terms[0].xc_partner_ref is dft.xc
-    assert nonlocal_terms[0].xc_partner == 'r2SCAN'
 
 
 _COMMON_XC_CASES = [