Reset pseudos ecutwfc and ecutrho explicitly

edan-bainglass · Dec 25, 2024 · 8645dc2 · 8645dc2
1 parent c82acc8
commit 8645dc2
Showing 1 changed file with 2 additions and 0 deletions.
diff --git a/src/aiidalab_qe/app/configuration/advanced/pseudos/model.py b/src/aiidalab_qe/app/configuration/advanced/pseudos/model.py
@@ -263,6 +263,8 @@ def reset(self):
         with self.hold_trait_notifications():
             self.dictionary = self._get_default("dictionary")
             self.cutoffs = self._get_default("cutoffs")
+            self.ecutwfc = max(self.cutoffs[0])
+            self.ecutrho = max(self.cutoffs[1])
             self.library_options = self._get_default("library_options")
             self.library = self._get_default("library")
             self.functional = self._get_default("functional")