Merge b64cce4 into bfd8712

pyiron/atomistics/job/atomistic.py

@@ -612,52 +612,6 @@ def get_final_structure(self):
         )
         return self.get_structure(iteration_step=-1)
 
-    def set_kpoints(
-        self,
-        mesh=None,
-        scheme="MP",
-        center_shift=None,
-        symmetry_reduction=True,
-        manual_kpoints=None,
-        weights=None,
-        reciprocal=True,
-    ):
-        """
-
-        Args:
-            mesh:
-            scheme:
-            center_shift:
-            symmetry_reduction:
-            manual_kpoints:
-            weights:
-            reciprocal:
-
-        Returns:
-
-        """
-        raise NotImplementedError(
-            "The set_kpoints function is not implemented for this code."
-        )
-
-    def set_encut(self, encut):
-        """
-
-        Args:
-            encut:
-
-        Returns:
-
-        """
-        raise NotImplementedError(
-            "The set_encut function is not implemented for this code."
-        )
-
-    def get_encut(self):
-        raise NotImplementedError(
-            "The set_encut function is not implemented for this code."
-        )
-
     def get_structure(self, iteration_step=-1, wrap_atoms=True):
         """
         Gets the structure from a given iteration step of the simulation (MD/ionic relaxation). For static calculations
@@ -741,16 +695,6 @@ def _before_successor_calc(self, ham):
             ham.to_hdf()
 
 
-def set_encut(job, parameter):
-    job.set_encut(parameter)
-    return job
-
-
-def set_kpoints(job, parameter):
-    job.set_kpoints(parameter)
-    return job
-
-
 def set_structure(job, parameter):
     job.structure = parameter
     return job
@@ -759,8 +703,6 @@ def set_structure(job, parameter):
 class MapFunctions(object):
     def __init__(self):
         self.set_structure = set_structure
-        self.set_encut = set_encut
-        self.set_kpoints = set_kpoints
 
 
 class Trajectory(object):

pyiron/dft/job/generic.py

@@ -3,7 +3,7 @@
 # Distributed under the terms of "New BSD License", see the LICENSE file.
 
 import numpy as np
-from pyiron.atomistics.job.atomistic import AtomisticGenericJob
+from pyiron.atomistics.job.atomistic import AtomisticGenericJob, MapFunctions as AtomisticMapFunctions
 import warnings
 
 __author__ = "Jan Janssen"
@@ -22,6 +22,7 @@ class GenericDFTJob(AtomisticGenericJob):
     def __init__(self, project, job_name):
         super(GenericDFTJob, self).__init__(project, job_name)
         self._generic_input["fix_symmetry"] = True
+        self.map_functions = MapFunctions()
 
     @property
     def encut(self):
@@ -306,3 +307,20 @@ def set_empty_states(self, n_empty_states=None):
         raise NotImplementedError(
             "The set_empty_states function is not implemented for this code."
         )
+
+
+def set_encut(job, parameter):
+    job.set_encut(parameter)
+    return job
+
+
+def set_kpoints(job, parameter):
+    job.set_kpoints(parameter)
+    return job
+
+
+class MapFunctions(AtomisticMapFunctions):
+    def __init__(self):
+        super().__init__()
+        self.set_encut = set_encut
+        self.set_kpoints = set_kpoints