Fix vasp potentials for GenericMasters

pyiron · Apr 19, 2024 · 77143d2 · 77143d2
1 parent cd7bb5c
commit 77143d2
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Showing 4 changed files with 28 additions and 2 deletions.
diff --git a/pyiron_atomistics/vasp/base.py b/pyiron_atomistics/vasp/base.py
@@ -134,7 +134,12 @@ def structure(self, structure):
 
         """
         GenericDFTJob.structure.fset(self, structure)
-        if structure is not None:
+        if structure is not None and any(
+            [
+                el not in self._potential._potential_dict.keys()
+                for el in set(structure.get_chemical_symbols())
+            ]
+        ):
             self._potential = VaspPotentialSetter(
                 element_lst=structure.get_species_symbols().tolist()
             )
@@ -772,12 +777,17 @@ def to_dict(self):
         job_dict = super().to_dict()
         job_dict.update({"input/" + k: v for k, v in self._structure_to_dict().items()})
         job_dict.update({"input/" + k: v for k, v in self.input.to_dict().items()})
+        job_dict["input/potential_dict"] = self._potential.to_dict()
         return job_dict
 
     def from_dict(self, job_dict):
         super().from_dict(job_dict=job_dict)
         self._structure_from_dict(job_dict=job_dict)
         self.input.from_dict(input_dict=job_dict["input"])
+        if "potential_dict" in job_dict["input"].keys():
+            self._potential.from_dict(
+                potential_dict=job_dict["input"]["potential_dict"]
+            )
 
     def to_hdf(self, hdf=None, group_name=None):
         """

diff --git a/pyiron_atomistics/vasp/interactive.py b/pyiron_atomistics/vasp/interactive.py
@@ -42,7 +42,12 @@ def structure(self):
     @structure.setter
     def structure(self, structure):
         GenericInteractive.structure.fset(self, structure)
-        if structure is not None:
+        if structure is not None and any(
+            [
+                el not in self._potential._potential_dict.keys()
+                for el in set(structure.get_chemical_symbols())
+            ]
+        ):
             self._potential = VaspPotentialSetter(
                 element_lst=structure.get_species_symbols().tolist()
             )

diff --git a/pyiron_atomistics/vasp/potential.py b/pyiron_atomistics/vasp/potential.py
@@ -263,6 +263,10 @@ def __setattr__(self, key, value):
     def to_dict(self):
         return self._potential_dict
 
+    def from_dict(self, potential_dict):
+        for key, value in potential_dict.items():
+            self._potential_dict[key] = value
+
     def __repr__(self):
         return self._potential_dict.__repr__()
 

diff --git a/tests/vasp/test_vasp.py b/tests/vasp/test_vasp.py
@@ -60,6 +60,13 @@ def tearDownClass(cls):
     def setUp(self):
         self.job.structure = None
 
+    def test_potential_set(self):
+        job_pot = self.project.create_job("Vasp", "potential")
+        job_pot.structure = CrystalStructure("Fe", BravaisBasis="bcc", a=2.83)
+        job_pot.potential["Fe"] = "Fe_sv_GW"
+        job_pot.structure = CrystalStructure("Fe", BravaisBasis="bcc", a=2.9)
+        self.assertEqual(str(job_pot.potential), str({"Fe": "Fe_sv_GW"}))
+
     def test_list_potentials(self):
         self.assertRaises(ValueError, self.job.list_potentials)
         self.assertEqual(sorted([