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Add additional_fields to all @jobs #2405

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Aug 10, 2024
Merged

Add additional_fields to all @jobs #2405

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a6e43cc
Add `additional_fields` to all `@job`s
Andrew-S-Rosen Aug 10, 2024
4ced60c
fix
Andrew-S-Rosen Aug 10, 2024
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12 changes: 9 additions & 3 deletions src/quacc/recipes/dftb/core.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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

Expand All @@ -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:
"""
Expand All @@ -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
Expand All @@ -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,
)

Expand All @@ -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:
"""
Expand All @@ -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
Expand Down Expand Up @@ -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,
)
16 changes: 14 additions & 2 deletions src/quacc/recipes/emt/core.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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
Expand All @@ -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:
"""
Expand All @@ -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
Expand All @@ -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
Expand All @@ -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:
"""
Expand All @@ -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
Expand All @@ -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)
9 changes: 8 additions & 1 deletion src/quacc/recipes/emt/md.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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

Expand All @@ -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:
"""
Expand All @@ -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
Expand All @@ -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)
16 changes: 13 additions & 3 deletions src/quacc/recipes/espresso/bands.py
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Original file line number Diff line number Diff line change
Expand Up @@ -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:
"""
Expand Down Expand Up @@ -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
Expand Down Expand Up @@ -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,
)

Expand All @@ -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:
"""
Expand All @@ -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
Expand All @@ -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,
)

Expand All @@ -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:
"""
Expand All @@ -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
Expand All @@ -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,
)

Expand Down
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