Support of generic aiida plugins

README.md

@@ -19,12 +19,21 @@ To manage the repo we use [hatch]{.title-ref} please install it
 
 ``` bash
 pip install hatch
+hatch shell # activate shell as dev environment 
 hatch test # run tests
 hatch fmt # run formatting
 hatch run docs:build # build docs
 hatch run docs:serve # live preview of doc for development
 ```
 
+### Tests
+``` bash
+pip install hatch
+verdi devel launch-add # creates required codes
+verdi presto
+hatch test
+```
+
 ## Resources
 
 -   <https://aiida-workgraph.readthedocs.io/en/latest/>

pyproject.toml

@@ -23,12 +23,14 @@ classifiers = [
   'Topic :: Scientific/Engineering :: Atmospheric Science',
 ]
 keywords = ["wc", "workflow"," icon", "aiida", "aiida-workgraph"]
-requires-python = '>=3.12'
+requires-python = '~=3.12'
 dependencies = [
   "isoduration",
   "pydantic",
   "pydantic-yaml",
-  "aiida-core>=2.5"
+  "aiida-core>=2.5",
+  'aiida-workgraph[widget]==0.3.14',
+  'node_graph==0.0.11',
 ]
 
 [tool.pytest.ini_options]
@@ -55,7 +57,11 @@ ignore = [
 [tool.hatch.version]
 path = "src/wcflow/__init__.py"
 
+[project.optional-dependencies]
+tests = ["pytest"]
+
 [tool.hatch.envs.hatch-test]
+extras = ["tests"]
 extra-dependencies = [
     "ipdb"
 ]

src/wcflow/_utils.py

@@ -0,0 +1,19 @@
+import aiida.orm
+
+
+class OrmUtils:
+    @staticmethod
+    def convert_to_class(type_: str) -> aiida.orm.utils.node.AbstractNodeMeta:
+        if type_ == "file":
+            return aiida.orm.SinglefileData
+        elif type_ == "dir":
+            return aiida.orm.FolderData
+        elif type_ == "int":
+            return aiida.orm.Int
+        elif type_ == "float":
+            return aiida.orm.Float
+        elif type_ == "remote":
+            return aiida.orm.RemoteData
+        else:
+            raise ValueError(f"Type {type_} is unknown.")
+

src/wcflow/core.py

@@ -2,7 +2,6 @@
 
 from datetime import datetime
 from itertools import chain
-from os.path import expandvars
 from pathlib import Path
 from typing import TYPE_CHECKING
 
@@ -24,20 +23,25 @@ def __init__(
         lag: list[Duration],
         date: list[datetime],
         arg_option: str | None,
+        port_name: str | None,
     ):
         self._name = name
 
         self._src = src
-        self._path = Path(expandvars(self._src))
 
         self._type = type
-        if self._type not in ["file", "dir"]:
-            msg = f"Data type {self._type!r} not supported. Please use 'file' or 'dir'."
-            raise ValueError(msg)
 
-        if len(lag) > 0 and len(date) > 0:
-            msg = "Either 'lag' or 'date' can be nonempty. Not both."
-            raise ValueError(msg)
+        # type probably not needed
+        #if self._type not in ["file", "dir", ""]:
+        #    msg = f"Data type {self._type!r} not supported. Please use 'file' or 'dir'."
+        #    raise ValueError(msg)
+
+        # check if not already done by parsing? best inherit these
+        #if len(lag) > 0 and len(date) > 0:
+        #    msg = "Either 'lag' or 'date' can be nonempty. Not both."
+        #    raise ValueError(msg)
+
+        self._port_name = self._name if port_name is None else port_name
 
         # COMMENT I think we should just disallow multiple lags, and enforce the user to write multiple lags
         #         I am not sure how this work with icon as it does not need positional arguments
@@ -67,10 +71,6 @@ def type(self) -> str:
     def src(self) -> str:
         return self._src
 
-    @property
-    def path(self) -> Path:
-        return self._path
-
     @property
     def lag(self) -> list[Duration]:
         return self._lag
@@ -83,6 +83,10 @@ def date(self) -> list[datetime]:
     def arg_option(self) -> str | None:
         return self._arg_option
 
+    @property
+    def port_name(self) -> str:
+        return self._port_name
+
 
 class Data(_DataBase):
     def __init__(
@@ -93,8 +97,9 @@ def __init__(
         lag: list[Duration],
         date: list[datetime],
         arg_option: str | None,
+        port_name: str | None
     ):
-        super().__init__(name, type, src, lag, date, arg_option)
+        super().__init__(name, type, src, lag, date, arg_option, port_name)
         self._task: Task | None = None
 
     def unroll(self, unrolled_task: UnrolledTask) -> Generator[UnrolledData, None, None]:
@@ -130,7 +135,6 @@ def task(self, task: Task):
             raise ValueError(msg)
         self._task = task
 
-
 class UnrolledData(_DataBase):
     """
     Data that are created during the unrolling of a cycle.
@@ -139,7 +143,7 @@ class UnrolledData(_DataBase):
 
     @classmethod
     def from_data(cls, data: Data, unrolled_task: UnrolledTask, unrolled_date: datetime):
-        return cls(unrolled_task, unrolled_date, data.name, data.type, data.src, data.lag, data.date, data.arg_option)
+        return cls(unrolled_task, unrolled_date, data.name, data.type, data.src, data.lag, data.date, data.arg_option, data.port_name)
 
     def __init__(
         self,
@@ -151,8 +155,9 @@ def __init__(
         lag: list[Duration],
         date: list[datetime],
         arg_option: str | None,
+        port_name: str
     ):
-        super().__init__(name, type, src, lag, date, arg_option)
+        super().__init__(name, type, src, lag, date, arg_option, port_name)
         self._unrolled_task = unrolled_task
         self._unrolled_date = unrolled_date
 
@@ -323,13 +328,19 @@ def __init__(
         outputs: list[Data],
         depends: list[Dependency],
         command_option: str | None,
+        plugin: str,
+        code: str,
+        computer: str,
     ):
         self._name = name
-        self._command = expandvars(command)
+        self._command = command
         self._inputs = inputs
         self._outputs = outputs
         self._depends = depends
         self._command_option = command_option
+        self._plugin = plugin
+        self._code = code
+        self._computer = computer
 
     @property
     def name(self) -> str:
@@ -355,6 +366,18 @@ def command_option(self) -> str | None:
     def depends(self) -> list[Dependency]:
         return self._depends
 
+    @property
+    def plugin(self):
+        return self._plugin
+
+    @property
+    def code(self):
+        return self._code
+
+    @property
+    def computer(self):
+        return self._computer
+
 
 class Task(_TaskBase):
     """A task that is created during the unrolling of a cycle."""
@@ -367,8 +390,11 @@ def __init__(
         outputs: list[Data],
         depends: list[Dependency],
         command_option: str | None,
+        plugin: str,
+        code: str,
+        computer: str,
     ):
-        super().__init__(name, command, inputs, outputs, depends, command_option)
+        super().__init__(name, command, inputs, outputs, depends, command_option, plugin, code, computer)
         for input_ in inputs:
             input_.task = self
         for output in outputs:
@@ -409,7 +435,7 @@ class UnrolledTask(_TaskBase):
     @classmethod
     def from_task(cls, task: Task, unrolled_cycle: UnrolledCycle):
         return cls(
-            unrolled_cycle, task.name, task.command, task.inputs, task.outputs, task.depends, task.command_option
+            unrolled_cycle, task.name, task.command, task.inputs, task.outputs, task.depends, task.command_option, task.plugin, task.code, task.computer
         )
 
     def __init__(
@@ -421,8 +447,11 @@ def __init__(
         outputs: list[Data],
         depends: list[Dependency],
         command_option: str | None,
+        plugin: str,
+        code: str,
+        computer: str,
     ):
-        super().__init__(name, command, inputs, outputs, depends, command_option)
+        super().__init__(name, command, inputs, outputs, depends, command_option, plugin, code, computer)
         self._unrolled_cycle = unrolled_cycle
         self._unrolled_inputs = list(self.unroll_inputs())
         self._unrolled_outputs = list(self.unroll_outputs())
@@ -624,9 +653,10 @@ def workflow(self) -> Workflow:
 
 
 class Workflow:
-    def __init__(self, name: str, cycles: list[Cycle]):
+    def __init__(self, name: str, cycles: list[Cycle], computer: str):
         self._name = name
         self._cycles = cycles
+        self._computer = computer
         for cycle in self._cycles:
             cycle.workflow = self
         self._validate_cycles()
@@ -659,6 +689,10 @@ def name(self) -> str:
     def cycles(self) -> list[Cycle]:
         return self._cycles
 
+    @property
+    def computer(self) -> str:
+        return self._computer
+
     def is_available_on_init(self, data: UnrolledData) -> bool:
         """Determines if the data is available on init of the workflow."""