ommiting 0.0 values for hubbard (aiidalab#1029)

edan-bainglass · Dec 23, 2024 · 52865b6 · 52865b6
1 parent 219b06e
commit 52865b6
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diff --git a/src/aiidalab_qe/app/configuration/advanced/hubbard/model.py b/src/aiidalab_qe/app/configuration/advanced/hubbard/model.py
@@ -170,6 +170,7 @@ def is_condition_met(shell):
             or element.is_chalcogen
             or element.symbol in ["C", "N", "P"]: "p",
             element.is_alkaline or element.is_alkali or element.is_noble_gas: "s",
+            element.symbol in ["H", "He"]: "s",
         }
 
         condition = next(

diff --git a/src/aiidalab_qe/app/configuration/advanced/model.py b/src/aiidalab_qe/app/configuration/advanced/model.py
@@ -111,7 +111,11 @@ def get_model_state(self):
 
         hubbard: HubbardConfigurationSettingsModel = self.get_model("hubbard")  # type: ignore
         if hubbard.is_active:
-            parameters["hubbard_parameters"] = {"hubbard_u": hubbard.parameters}
+            parameters["hubbard_parameters"] = {
+                "hubbard_u": {
+                    label: value for label, value in hubbard.parameters.items() if value
+                }
+            }
             if hubbard.has_eigenvalues:
                 parameters["pw"]["parameters"]["SYSTEM"] |= {
                     "starting_ns_eigenvalue": hubbard.get_active_eigenvalues()