Merge pull request #191 from pyiron/managing_pyiron_jobs

Managing pyiron jobs

Author: liamhuber

ironflow/model/node.py

@@ -524,7 +524,7 @@ class attribute.
     valid_job_classes = None
     init_inputs = [
         NodeInputBP(type_="exec", label="run"),
-        NodeInputBP(type_="exec", label="remove"),
+        NodeInputBP(type_="exec", label="reset"),
         NodeInputBP(dtype=dtypes.String(default="calc"), label="name"),
     ]
     init_outputs = [

ironflow/nodes/pyiron/atomistics_nodes.py

@@ -107,6 +107,11 @@ class Project_Node(DataNode):
     title = "Project"
     init_inputs = [
         NodeInputBP(dtype=dtypes.String(default="."), label="name"),
+        NodeInputBP(label="remove", type_="exec"),
+        NodeInputBP(label="enable_remove", dtype=dtypes.Boolean(default=False)),
+        NodeInputBP(label="remove_name", dtype=dtypes.String()),
+        NodeInputBP(label="remove_all", dtype=dtypes.Boolean(default=False)),
+        NodeInputBP(label="recursive", dtype=dtypes.Boolean(default=True)),
     ]
     init_outputs = [
         NodeOutputBP(
@@ -117,6 +122,23 @@ class Project_Node(DataNode):
     ]
     color = "#aabb44"
 
+    def update_event(self, inp=-1):
+        if inp == 1:
+            if self.inputs.values.enable_remove:
+                if self.inputs.values.remove_all:
+                    self.outputs.values.project.remove_jobs(
+                        recursive=self.inputs.values.recursive, silently=True
+                    )
+                else:
+                    self.outputs.values.project.remove_job(
+                        self.inputs.values.remove_name
+                    )
+            else:
+                InfoMsgs.write(
+                    "`enable_remove` must be set to `True` before removing jobs."
+                )
+        super().update_event(inp=inp)
+
     def node_function(self, name, **kwargs) -> dict:
         return {"project": Project(name)}
 

notebooks/bulk_modulus.ipynb

@@ -46,7 +46,6 @@
     "   - Observe: Without knowing a-priori which nodes we need to use, we simply follow recommendations to populate our graph\n",
     "   - Observe: When `Lammps.outputs.engine` is connected to `CalcMurnaghan.inputs.engine`, the only recommendation for `Lammps.inputs.structure` is `BulkStructure` -- but when we disconnect these, Lammps sees both `BulkStructure` _and_ `SlabStructure`! This is because the requirements of the Murnaghan job to be calculated on a bulk structure get propogated upstream by the graph and processed by the ontology reasoner. \n",
     "11. Run the `CalcMurnaghan` job\n",
-    "   - Observe: If you use `SHOW` to investigate the `CalcMurnaghan` and `MaterialProperty` node outputs, you'll see that the bulk modulus gets converted from the Murnaghan units of GPa to the ontology's units of MPa.\n",
     "12. Select `MaterialProperty` again, and choose `B_prime` from the `property` dropdown.\n",
     "   - Observe: The `eq_bulk_modulus` output of `CalcMurnaghan` still has a green (valid) output port, but the `source` input port of `MaterialProperty` is now red (invalid) -- this is because the provided ontological type no longer matches the requested property.\n",
     "13. Click on the `source` input port again; disconnect it from `eq_bulk_modulus` and reconnect it to the recommended port."