✨ BaseOutput: add the get_output_dict method

In many cases of programmatic usage, you want to obtain all or a subset of outputs in
one step, without having to list the outputs first and retrieve them one by one.

Here we add the `BaseOutput.get_output_dict` method for this use case, which by default
returns a dictionary of all available outputs. A subset can be selected via the `names`
argument, and the outputs can be converted to the type of a desired library using `to`.

Author: mbercx

docs/getting_started.md

@@ -75,6 +75,14 @@ pw_out.outputs.fermi_energy
     If an output is not available, it will not be in the namespace.
     For programmatic access, use the `get_output` method.
 
+
+Finally, you can obtain a dictionary of all **available** outputs in your preferred library:
+
+```python
+pw_out.get_output_dict(to='ase')
+```
+
+
 ### Parsing a single output file
 
 If you want to parse the contents of a single output file of the `pw.x` calculation, you can use the `from_files` method:

src/qe_tools/outputs/base.py

@@ -58,6 +58,22 @@ def get_output(self, name: str, to=None):
             else output_data
         )
 
+    def get_output_dict(
+        self, names: None | list[str] = None, to: None | str = None
+    ) -> dict:
+        """Return a dictionary of (selected) outputs.
+
+        Args:
+            names (list[str]): Output names to include.
+            to (str): Convert each output to a target library (e.g., "aiida", "ase",
+                "pymatgen").
+
+        Returns:
+            dict: Mapping from output name to value.
+        """
+        names = names or self.list_outputs()
+        return {name: self.get_output(name, to=to) for name in names}
+
     def list_outputs(self, only_available: bool = True) -> list[str]:
         """List the output names.
 

tests/outputs/test_base.py

@@ -46,3 +46,18 @@ def test_list_outputs(raw_outputs):
         "A",
         "not-parsed",
     ]
+
+
+def test_get_output_dict(raw_outputs):
+    assert TestBaseOutput(raw_outputs).get_output_dict() == {"A": 1}
+    assert TestBaseOutput(raw_outputs).get_output_dict(
+        [
+            "A",
+        ]
+    ) == {"A": 1}
+    with pytest.raises(KeyError):
+        TestBaseOutput(raw_outputs).get_output_dict(
+            [
+                "B",
+            ]
+        )