Add additional_fields to all @jobs (#2405)

## Summary of Changes

This PR addresses the request in
#2399 to have an
`additional_fields` keyword argument for all `@job`s in quacc. Will not
merge without input from @tomdemeyere.

### Requirements

- [X] My PR is focused on a [single feature addition or
bugfix](https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/getting-started/best-practices-for-pull-requests#write-small-prs).
- [X] My PR has relevant, comprehensive [unit
tests](https://quantum-accelerators.github.io/quacc/dev/contributing.html#unit-tests).
- [X] My PR is on a [custom
branch](https://docs.github.com/en/pull-requests/collaborating-with-pull-requests/proposing-changes-to-your-work-with-pull-requests/creating-and-deleting-branches-within-your-repository)
(i.e. is _not_ named `main`).

Note: If you are an external contributor, you will see a comment from
[@buildbot-princeton](https://github.com/buildbot-princeton). This is
solely for the maintainers.

src/quacc/recipes/dftb/core.py

@@ -8,7 +8,7 @@
 from quacc.recipes.dftb._base import run_and_summarize
 
 if TYPE_CHECKING:
-    from typing import Literal
+    from typing import Any, Literal
 
     from ase.atoms import Atoms
 
@@ -21,6 +21,7 @@ def static_job(
     method: Literal["GFN1-xTB", "GFN2-xTB", "DFTB"] = "GFN2-xTB",
     copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
     kpts: tuple | list[tuple] | dict | None = None,
+    additional_fields: dict[str, Any] | None = None,
     **calc_kwargs,
 ) -> RunSchema:
     """
@@ -36,6 +37,8 @@ def static_job(
         k-point grid to use.
     copy_files
         Files to copy (and decompress) from source to the runtime directory.
+    additional_fields
+        Additional fields to add to the results dictionary.
     **calc_kwargs
         Custom kwargs for the calculator that would override the
         calculator defaults. Set a value to `quacc.Remove` to remove a pre-existing key
@@ -60,7 +63,7 @@ def static_job(
         atoms,
         calc_defaults=calc_defaults,
         calc_swaps=calc_kwargs,
-        additional_fields={"name": "DFTB+ Static"},
+        additional_fields={"name": "DFTB+ Static"} | (additional_fields or {}),
         copy_files=copy_files,
     )
 
@@ -72,6 +75,7 @@ def relax_job(
     kpts: tuple | list[tuple] | dict | None = None,
     relax_cell: bool = False,
     copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
+    additional_fields: dict[str, Any] | None = None,
     **calc_kwargs,
 ) -> RunSchema:
     """
@@ -90,6 +94,8 @@ def relax_job(
         positions.
     copy_files
         Files to copy (and decompress) from source to the runtime directory.
+    additional_fields
+        Additional fields to add to the results dictionary.
     **calc_kwargs
         Custom kwargs for the calculator that would override the
         calculator defaults. Set a value to `quacc.Remove` to remove a pre-existing key
@@ -118,6 +124,6 @@ def relax_job(
         atoms,
         calc_defaults=calc_defaults,
         calc_swaps=calc_kwargs,
-        additional_fields={"name": "DFTB+ Relax"},
+        additional_fields={"name": "DFTB+ Relax"} | (additional_fields or {}),
         copy_files=copy_files,
     )

src/quacc/recipes/emt/core.py

@@ -15,6 +15,8 @@
 from quacc.schemas.ase import Summarize
 
 if TYPE_CHECKING:
+    from typing import Any
+
     from ase.atoms import Atoms
 
     from quacc.types import Filenames, OptParams, OptSchema, RunSchema, SourceDirectory
@@ -24,6 +26,7 @@
 def static_job(
     atoms: Atoms,
     copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
+    additional_fields: dict[str, Any] | None = None,
     **calc_kwargs,
 ) -> RunSchema:
     """
@@ -35,6 +38,8 @@ def static_job(
         Atoms object
     copy_files
         Files to copy (and decompress) from source to the runtime directory.
+    additional_fields
+        Additional fields to add to the results dictionary.
     **calc_kwargs
         Custom kwargs for the EMT calculator. Set a value to
         `quacc.Remove` to remove a pre-existing key entirely. For a list of available
@@ -49,7 +54,9 @@ def static_job(
     calc = EMT(**calc_kwargs)
     final_atoms = Runner(atoms, calc, copy_files=copy_files).run_calc()
 
-    return Summarize(additional_fields={"name": "EMT Static"}).run(final_atoms, atoms)
+    return Summarize(
+        additional_fields={"name": "EMT Static"} | (additional_fields or {})
+    ).run(final_atoms, atoms)
 
 
 @job
@@ -58,6 +65,7 @@ def relax_job(
     relax_cell: bool = False,
     opt_params: OptParams | None = None,
     copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
+    additional_fields: dict[str, Any] | None = None,
     **calc_kwargs,
 ) -> OptSchema:
     """
@@ -74,6 +82,8 @@ def relax_job(
         of available keys, refer to [quacc.runners.ase.Runner.run_opt][].
     copy_files
         Files to copy (and decompress) from source to the runtime directory.
+    additional_fields
+        Additional fields to add to the results dictionary.
     **calc_kwargs
         Custom kwargs for the EMT calculator. Set a value to
         `quacc.Remove` to remove a pre-existing key entirely. For a list of available
@@ -92,4 +102,6 @@ def relax_job(
         relax_cell=relax_cell, **opt_params
     )
 
-    return Summarize(additional_fields={"name": "EMT Relax"}).opt(dyn)
+    return Summarize(
+        additional_fields={"name": "EMT Relax"} | (additional_fields or {})
+    ).opt(dyn)

src/quacc/recipes/emt/md.py

@@ -16,6 +16,8 @@
 from quacc.utils.dicts import recursive_dict_merge
 
 if TYPE_CHECKING:
+    from typing import Any
+
     from ase.atoms import Atoms
     from ase.md.md import MolecularDynamics
 
@@ -32,6 +34,7 @@ def md_job(
     pressure_bar: float | None = None,
     md_params: MDParams | None = None,
     copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
+    additional_fields: dict[str, Any] | None = None,
     **calc_kwargs,
 ) -> DynSchema:
     """
@@ -56,6 +59,8 @@ def md_job(
         keys, refer to [quacc.runners.ase.Runner.run_md][].
     copy_files
         Files to copy (and decompress) from source to the runtime directory.
+    additional_fields
+        Additional fields to add to the results dictionary.
     **calc_kwargs
         Custom kwargs for the EMT calculator. Set a value to
         `quacc.Remove` to remove a pre-existing key entirely. For a list of available
@@ -80,4 +85,6 @@ def md_job(
     calc = EMT(**calc_kwargs)
     dyn = Runner(atoms, calc, copy_files=copy_files).run_md(dynamics, **md_params)
 
-    return Summarize(additional_fields={"name": "EMT MD"}).md(dyn)
+    return Summarize(
+        additional_fields={"name": "EMT MD"} | (additional_fields or {})
+    ).md(dyn)

src/quacc/recipes/espresso/bands.py

@@ -39,6 +39,7 @@ def bands_pw_job(
     line_density: float = 20,
     force_gamma: bool = True,
     test_run: bool = False,
+    additional_fields: dict[str, Any] | None = None,
     **calc_kwargs,
 ) -> RunSchema:
     """
@@ -78,6 +79,8 @@ def bands_pw_job(
     test_run
         If True, a test run is performed to check that the calculation input_data is correct or
         to generate some files/info if needed.
+    additional_fields
+        Additional fields to add to the results dictionary.
     **calc_kwargs
         Additional keyword arguments to pass to the Espresso calculator. Set a value to
         `quacc.Remove` to remove a pre-existing key entirely. See the docstring of
@@ -108,7 +111,7 @@ def bands_pw_job(
         template=EspressoTemplate("pw", test_run=test_run, outdir=prev_outdir),
         calc_defaults=calc_defaults,
         calc_swaps=calc_kwargs,
-        additional_fields={"name": "pw.x bands"},
+        additional_fields={"name": "pw.x bands"} | (additional_fields or {}),
         copy_files=copy_files,
     )
 
@@ -123,6 +126,7 @@ def bands_pp_job(
     ) = None,
     prev_outdir: SourceDirectory | None = None,
     test_run: bool = False,
+    additional_fields: dict[str, Any] | None = None,
     **calc_kwargs,
 ) -> RunSchema:
     """
@@ -148,6 +152,8 @@ def bands_pp_job(
     test_run
         If True, a test run is performed to check that the calculation input_data is correct or
         to generate some files/info if needed.
+    additional_fields
+        Additional fields to add to the results dictionary.
     **calc_kwargs
         Additional keyword arguments to pass to the Espresso calculator. Set a value to
         `quacc.Remove` to remove a pre-existing key entirely. See the docstring of
@@ -163,7 +169,8 @@ def bands_pp_job(
         template=EspressoTemplate("bands", test_run=test_run, outdir=prev_outdir),
         calc_defaults={},
         calc_swaps=calc_kwargs,
-        additional_fields={"name": "bands.x post-processing"},
+        additional_fields={"name": "bands.x post-processing"}
+        | (additional_fields or {}),
         copy_files=copy_files,
     )
 
@@ -178,6 +185,7 @@ def fermi_surface_job(
     ) = None,
     prev_outdir: SourceDirectory | None = None,
     test_run: bool = False,
+    additional_fields: dict[str, Any] | None = None,
     **calc_kwargs,
 ) -> RunSchema:
     """
@@ -202,6 +210,8 @@ def fermi_surface_job(
     test_run
         If True, a test run is performed to check that the calculation input_data is correct or
         to generate some files/info if needed.
+    additional_fields
+        Additional fields to add to the results dictionary.
     **calc_kwargs
         Additional keyword arguments to pass to the Espresso calculator. Set a value to
         `quacc.Remove` to remove a pre-existing key entirely. See the docstring of
@@ -217,7 +227,7 @@ def fermi_surface_job(
         template=EspressoTemplate("fs", test_run=test_run, outdir=prev_outdir),
         calc_defaults={},
         calc_swaps=calc_kwargs,
-        additional_fields={"name": "fs.x fermi_surface"},
+        additional_fields={"name": "fs.x fermi_surface"} | (additional_fields or {}),
         copy_files=copy_files,
     )