Add option to specify computer for available data items

This allows to specify data items that are only remotely available or
should not be copied over to the aiida internal folder. I did not add
the computer information to the IR because the IR focuses on
representing the unrolling/expansion from the config to a graph and the
computer information is completely independent from this logic.

src/sirocco/parsing/_yaml_data_models.py

@@ -390,6 +390,7 @@ class ConfigBaseDataSpecs:
     type: str | None = None
     src: str | None = None
     format: str | None = None
+    computer: str | None = None
 
 
 class ConfigBaseData(_NamedBaseModel, ConfigBaseDataSpecs):
@@ -417,7 +418,13 @@ class ConfigAvailableData(ConfigBaseData):
 
 
 class ConfigGeneratedData(ConfigBaseData):
-    pass
+    @field_validator("computer")
+    @classmethod
+    def invalid_field(cls, value: str | None) -> str | None:
+        if value is not None:
+            msg = "The field 'computer' can only be specified for available data."
+            raise ValueError(msg)
+        return value
 
 
 class ConfigData(BaseModel):

src/sirocco/workgraph.py

@@ -145,7 +145,14 @@ def _add_aiida_input_data_node(self, task: graph_items.Task, input_: graph_items
         input_path = Path(input_.src)
         input_full_path = input_.src if input_path.is_absolute() else task.config_rootdir / input_path
 
-        if input_.type == "file":
+        if input_.computer is not None:
+            try:
+                computer = aiida.orm.load_computer(input_.computer)
+            except NotExistent as err:
+                msg = f"Could not find computer {input_.computer!r} for input {input_}."
+                raise ValueError(msg) from err
+            self._aiida_data_nodes[label] = aiida.orm.RemoteData(remote_path=input_.src, label=label, computer=computer)
+        elif input_.type == "file":
             self._aiida_data_nodes[label] = aiida.orm.SinglefileData(label=label, file=input_full_path)
         elif input_.type == "dir":
             self._aiida_data_nodes[label] = aiida.orm.FolderData(label=label, tree=input_full_path)

tests/cases/small/config/test_config_small.yml

@@ -42,6 +42,7 @@ data:
          src: data/input
      - initial_conditions:
          type: file
+         computer: localhost
          src: data/initial_conditions
   generated:
      - icon_output: