🔧 Preparation for aiida 2.9.0 release

.github/workflows/ci-tests.yml

@@ -11,7 +11,7 @@ jobs:
     timeout-minutes: 30
     strategy:
       matrix:
-        python-version: ['3.10', '3.12', '3.13']
+        python-version: ['3.10', '3.12', '3.13', '3.14']
         aiida-version: ['stable']
 
     services:

src/aiida_pythonjob/utils.py

@@ -15,7 +15,7 @@
 )
 
 from aiida.common.exceptions import NotExistent
-from aiida.orm import Computer, InstalledCode, Str, User, load_code, load_computer
+from aiida.orm import Computer, InstalledCode, User, load_code, load_computer
 from node_graph.socket_meta import SocketMeta
 from node_graph.socket_spec import SocketSpec
 from node_graph.utils.struct_utils import is_structured_instance, structured_to_dict
@@ -110,12 +110,13 @@ def get_or_create_code(
 ) -> InstalledCode:
     """Try to load code, create if not exit."""
 
+    computer_label = computer.label if isinstance(computer, Computer) else computer
+
     try:
-        return load_code(f"{label}@{computer}")
+        return load_code(f"{label}@{computer_label}")
     except NotExistent:
-        description = f"Code on computer: {computer}"
-        computer = computer.value if isinstance(computer, Str) else computer
-        computer = load_computer(computer)
+        description = f"Code on computer: {computer_label}"
+        computer = load_computer(computer_label)
         filepath_executable = filepath_executable or label
         code = InstalledCode(
             computer=computer,

tests/test_pythonjob.py

@@ -18,11 +18,13 @@ def add(x, y):
     with pytest.raises(ValueError, match="Either `function` or `function_data` must be provided."):
         prepare_pythonjob_inputs(
             function_inputs={"x": 1, "y": 2},
+            computer=fixture_localhost,
         )
     with pytest.raises(ValueError, match="Only one of `function` or `function_data` should be provided."):
         prepare_pythonjob_inputs(
             function=add,
             function_data={"module_path": "math", "name": "sqrt", "is_pickle": False},
+            computer=fixture_localhost,
         )
 
 
@@ -34,6 +36,7 @@ def add(x, y):
         prepare_pythonjob_inputs(
             function=add,
             function_inputs={"x": 1},
+            computer=fixture_localhost,
         )
 
 
@@ -47,6 +50,7 @@ def add(x, y):
         add,
         function_inputs={"x": 1, "y": 2},
         process_label="add",
+        computer=fixture_localhost,
     )
     result, node = run_get_node(PythonJob, **inputs)
 
@@ -64,6 +68,7 @@ def add(x, y):
         add,
         function_inputs={"x": 1, "y": 2},
         outputs_spec=spec.namespace(sum=Any, diff=Any),
+        computer=fixture_localhost,
     )
     result, node = run_get_node(PythonJob, **inputs)
 
@@ -80,6 +85,7 @@ def test_importable_function(fixture_localhost):
     inputs = prepare_pythonjob_inputs(
         add,
         function_inputs={"x": 1, "y": 2},
+        computer=fixture_localhost,
     )
     result, node = run_get_node(PythonJob, **inputs)
     print("result: ", result)
@@ -98,6 +104,7 @@ def add(x, y=1, **kwargs):
     inputs = prepare_pythonjob_inputs(
         add,
         function_inputs={"x": 1, "y": 2, "a": 3, "b": 4},
+        computer=fixture_localhost,
     )
     result, node = run_get_node(PythonJob, **inputs)
     assert result["result"].value == 10
@@ -120,6 +127,7 @@ def myfunc(x, y):
             add_multiply=spec.namespace(add=spec.dynamic(Any), multiply=Any),
             minus=Any,
         ),
+        computer=fixture_localhost,
     )
     result, node = run_get_node(PythonJob, **inputs)
     print("result: ", result)
@@ -146,13 +154,15 @@ def multiply(x, y):
     inputs1 = prepare_pythonjob_inputs(
         add,
         function_inputs={"x": 1, "y": 2},
+        computer=fixture_localhost,
     )
     result1, node1 = run_get_node(PythonJob, inputs=inputs1)
 
     inputs2 = prepare_pythonjob_inputs(
         multiply,
         function_inputs={"x": 1, "y": 2},
         parent_folder=result1["remote_folder"],
+        computer=fixture_localhost,
     )
     result2, node2 = run_get_node(PythonJob, inputs=inputs2)
     print("result2: ", result2)
@@ -179,6 +189,7 @@ def multiply(x, y):
             multiply,
             function_inputs={"x": 1, "y": 2},
             parent_folder=parent_folder,
+            computer=fixture_localhost,
         )
         result2, node2 = run_get_node(PythonJob, inputs=inputs2)
 
@@ -220,6 +231,7 @@ def add():
                 "another_input.txt": single_file_data,
                 "inputs_folder": input_folder,
             },
+            computer=fixture_localhost,
         )
         result, node = run_get_node(PythonJob, inputs=inputs)
         assert result["result"].value == 9
@@ -242,6 +254,7 @@ def add(x, y):
                 "additional_retrieve_list": ["result.txt"],
             }
         },
+        computer=fixture_localhost,
     )
     result, node = run_get_node(PythonJob, inputs=inputs)
     # ------------------------- Submit the calculation -------------------
@@ -262,12 +275,13 @@ def multiply(x_folder_name, y):
             x = int(f.read())
         return x * y
 
-    inputs = prepare_pythonjob_inputs(add, function_inputs={"x": 1, "y": 2})
+    inputs = prepare_pythonjob_inputs(add, function_inputs={"x": 1, "y": 2}, computer=fixture_localhost)
     result, node = run_get_node(PythonJob, inputs=inputs)
     inputs = prepare_pythonjob_inputs(
         multiply,
         function_inputs={"x_folder_name": "x_folder_name", "y": 2},
         copy_files={"x_folder_name": result["remote_folder"]},
+        computer=fixture_localhost,
     )
     result, node = run_get_node(PythonJob, inputs=inputs)
     assert result["result"].value == 6
@@ -287,6 +301,7 @@ def add(x: array, y: array) -> array:
     inputs = prepare_pythonjob_inputs(
         add,
         function_inputs={"x": array([1, 1]), "y": array([1, -2])},
+        computer=fixture_localhost,
     )
     result, node = run_get_node(PythonJob, inputs=inputs)
     assert node.exit_status == 410
@@ -303,6 +318,7 @@ def add(x, y):
     inputs = prepare_pythonjob_inputs(
         add,
         function_inputs={"x": 2, "y": 3},
+        computer=fixture_localhost,
     )
     result, node = run_get_node(PythonJob, **inputs)
     assert result["result"].value == 8
@@ -320,6 +336,7 @@ def add(x, y):
         add,
         function_inputs={"x": 1, "y": 2},
         process_label="add",
+        computer=fixture_localhost,
     )
     node = submit(PythonJob, **inputs, wait=True)