Merge pull request #1381 from pyiron/script_remove_hdf

ScriptJob: from to_hdf() and from_hdf()

pyiron_base/jobs/script.py

@@ -274,54 +274,22 @@ def set_input_to_read_only(self):
         super().set_input_to_read_only()
         self.input.read_only = True
 
-    def to_hdf(self, hdf=None, group_name=None):
-        """
-        Store the ScriptJob in an HDF5 file
-
-        Args:
-            hdf (ProjectHDFio): HDF5 group object - optional
-            group_name (str): HDF5 subgroup name - optional
-        """
-        super(ScriptJob, self).to_hdf(hdf=hdf, group_name=group_name)
-        with self.project_hdf5.open("input") as hdf5_input:
-            hdf5_input["path"] = self._script_path
-            hdf5_input["parallel"] = self._enable_mpi4py
-            self.input.to_hdf(hdf5_input)
-
-    def from_hdf(self, hdf=None, group_name=None):
-        """
-        Restore the ScriptJob from an HDF5 file
-
-        Args:
-            hdf (ProjectHDFio): HDF5 group object - optional
-            group_name (str): HDF5 subgroup name - optional
-        """
-        super(ScriptJob, self).from_hdf(hdf=hdf, group_name=group_name)
-        if "HDF_VERSION" in self.project_hdf5.list_nodes():
-            version = self.project_hdf5["HDF_VERSION"]
-        else:
-            version = "0.1.0"
-        if version == "0.1.0":
-            with self.project_hdf5.open("input") as hdf5_input:
-                try:
-                    self.script_path = hdf5_input["path"]
-                    gp = GenericParameters(table_name="custom_dict")
-                    gp.from_hdf(hdf5_input)
-                    for k in gp.keys():
-                        self.input[k] = gp[k]
-                except TypeError:
-                    pass
-        elif version == "0.2.0":
-            with self.project_hdf5.open("input") as hdf5_input:
-                if "parallel" in hdf5_input.list_nodes():
-                    self._enable_mpi4py = hdf5_input["parallel"]
-                try:
-                    self.script_path = hdf5_input["path"]
-                except TypeError:
-                    pass
-                self.input.from_hdf(hdf5_input)
-        else:
-            raise ValueError("Cannot handle hdf version: {}".format(version))
+    def to_dict(self):
+        job_dict = super().to_dict()
+        job_dict["input/path"] = self._script_path
+        job_dict["input/parallel"] = self._enable_mpi4py
+        job_dict["input/custom_dict"] = self.input.to_builtin()
+        return job_dict
+
+    def from_dict(self, job_dict):
+        super().from_dict(job_dict=job_dict)
+        if "parallel" in job_dict["input"].keys():
+            self._enable_mpi4py = job_dict["input"]["parallel"]
+        path = job_dict["input"]["path"]
+        if path is not None:
+            self.script_path = path
+        if "custom_dict" in job_dict["input"].keys():
+            self.input.update(job_dict["input"]["custom_dict"])
 
     def write_input(self):
         """

pyiron_base/project/external.py

@@ -46,7 +46,12 @@ def load():
     hdf_file = str(hdf_file).replace("\\", "/") + ".h5"
     if Path(hdf_file).exists():
         obj = DataContainer()
-        obj.from_hdf(hdf=FileHDFio(hdf_file), group_name=folder + "/input/custom_dict")
+        hdf_file_obj = FileHDFio(hdf_file)
+        hdf_input = hdf_file_obj[folder + "/input"]
+        if "custom_dict" in hdf_input.list_nodes():
+            obj.update(hdf_file_obj[folder + "/input/custom_dict"])
+        else:  # Backwards compatibility
+            obj.from_hdf(hdf=hdf_file_obj, group_name=folder + "/input/custom_dict")
         obj["project_dir"] = str(project_folder)
         return obj
     elif Path("input.json").exists():

tests/job/test_script.py

@@ -65,7 +65,7 @@ def test_notebook_input(self):
         self.job.input['value'] = 300
         self.job.save()
         self.assertTrue(
-            "custom_dict" in self.job["input"].list_groups(),
+            "custom_dict" in self.job["input"].list_nodes(),
             msg="Input not saved in the 'custom_dict' group in HDF"
         )