PBEsol as default for SOC (#951)

* PBEsol as default for SOC
aiidalab · Nov 28, 2024 · 577b681 · 577b681
1 parent 3720501
commit 577b681
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/src/aiidalab_qe/app/configuration/advanced/pseudos/model.py b/src/aiidalab_qe/app/configuration/advanced/pseudos/model.py
@@ -215,9 +215,9 @@ def update_family_parameters(self):
             return
         if self.spin_orbit == "soc":
             if self.protocol in ["fast", "moderate"]:
-                pseudo_family_string = "PseudoDojo/0.4/PBE/FR/standard/upf"
+                pseudo_family_string = "PseudoDojo/0.4/PBEsol/FR/standard/upf"
             else:
-                pseudo_family_string = "PseudoDojo/0.4/PBE/FR/stringent/upf"
+                pseudo_family_string = "PseudoDojo/0.4/PBEsol/FR/stringent/upf"
         else:
             pseudo_family_string = PwBaseWorkChain.get_protocol_inputs(self.protocol)[
                 "pseudo_family"

diff --git a/tests/test_pseudo.py b/tests/test_pseudo.py
@@ -173,7 +173,7 @@ def test_pseudos_settings(generate_structure_data, generate_upf_data):
     # Test spin-orbit-dependent family change
     model.spin_orbit = "soc"
     model.protocol = "moderate"
-    assert model.family == f"PseudoDojo/{PSEUDODOJO_VERSION}/PBE/FR/standard/upf"
+    assert model.family == f"PseudoDojo/{PSEUDODOJO_VERSION}/PBEsol/FR/standard/upf"
 
     # Reset the external dependencies of the model
     model.spin_orbit = "wo_soc"