Add pseudo rcut=10 for PseudoDojo psps

Technici4n · Technici4n · commit 326815a6097c · 2025-01-15T11:29:40.000+01:00
diff --git a/src/aiida_common_workflows/workflows/relax/dftk/generator.py b/src/aiida_common_workflows/workflows/relax/dftk/generator.py
@@ -106,6 +106,9 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:
                 }
             }
         }
+        # For PseudoDojo potentials, add an rcut of 10 to match results of QE
+        if pseudo_family_label.startswith('PseudoDojo'):
+           override['dftk']['pseudo_rcut'] = orm.Float(10)
 
         builder = self.process_class.get_builder()
 

Original file line number	Diff line number	Diff line change
`@@ -106,6 +106,9 @@ def _construct_builder(self, **kwargs) -> engine.ProcessBuilder:`
`106`	`106`	`}`
`107`	`107`	`}`
`108`	`108`	`}`
	`109`	`+ # For PseudoDojo potentials, add an rcut of 10 to match results of QE`
	`110`	`+ if pseudo_family_label.startswith('PseudoDojo'):`
	`111`	`+ override['dftk']['pseudo_rcut'] = orm.Float(10)`
`109`	`112`
`110`	`113`	`builder = self.process_class.get_builder()`
`111`	`114`