VaspFactory: Allow to customize potcars

Author: pmrv

pyiron_contrib/jobfactories/__init__.py

@@ -304,10 +304,14 @@ class VaspFactory(DftFactory):
     def __init__(self):
         super().__init__()
         self.storage.incar = {}
+        self.storage.potential = {}
         self.storage.nband_nelec_map = None
 
     @property
     def incar(self):
+        """
+        Values are set on job.input.incar on job creation.
+        """
         return self.storage.incar
 
     def enable_nband_hack(self, nelec: Dict[str, int]):
@@ -320,6 +324,13 @@ def enable_nband_hack(self, nelec: Dict[str, int]):
         """
         self.storage.nband_nelec_map = nelec
 
+    @property
+    def potential(self):
+        """
+        Values are set as job.potential.<elem> = <value>
+        """
+        return self.storage.potential
+
     def _get_hamilton(self):
         return "Vasp"
 
@@ -340,6 +351,11 @@ def _prepare_job(self, job, structure):
         job = super()._prepare_job(job, structure)
         for k, v in self.incar.items():
             job.input.incar[k] = v
+        for k, v in self.potential.items():
+            try:
+                job.potential[k] = v
+            except AttributeError:
+                pass # element k does not exist in the current structure
         if self.storage.nband_nelec_map is not None:
             # ensure we apply the hack only for structures where we know an NBAND estimate for all elements
             elems = set(self.storage.nband_nelec_map.keys())