Add FHI-aims recipes

src/quacc/recipes/aims/__init__.py

@@ -0,0 +1 @@
+"""Recipes for FHI-Aims."""

src/quacc/recipes/aims/_base.py

@@ -0,0 +1,117 @@
+"""Base jobs for FHI-aims."""
+
+from __future__ import annotations
+
+from pathlib import Path
+from typing import TYPE_CHECKING
+
+from ase.calculators.aims import Aims, AimsProfile
+
+from quacc import get_settings
+from quacc.runners.ase import Runner
+from quacc.schemas.ase import Summarize
+from quacc.utils.dicts import recursive_dict_merge
+from quacc.utils.kpts import kspacing_to_kpts
+
+if TYPE_CHECKING:
+    from typing import Any
+
+    from ase.atoms import Atoms
+
+    from quacc.types import Filenames, RunSchema, SourceDirectory
+
+
+def run_and_summarize(
+    atoms: Atoms,
+    calc_defaults: dict[str, Any] | None = None,
+    calc_swaps: dict[str, Any] | None = None,
+    additional_fields: dict[str, Any] | None = None,
+    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
+) -> RunSchema:
+    """
+    Base function to carry out FHI-aims recipes.
+
+    Parameters
+    ----------
+    atoms
+        Atoms object
+    calc_defaults
+        The default calculator parameters.
+    calc_swaps
+        Custom kwargs for the FHI-aims calculator. Set a value to
+        `quacc.Remove` to remove a pre-existing key entirely. For a list of available
+        keys, refer to the [ase.calculators.aims.Aims][] calculator.
+    additional_fields
+        Any additional fields to supply to the summarizer.
+    copy_files
+        Files to copy (and decompress) from source to the runtime directory.
+
+    Returns
+    -------
+    RunSchema
+        Dictionary of results from [quacc.schemas.ase.Summarize.run][]
+    """
+    calc = prep_calculator(atoms, calc_defaults=calc_defaults, calc_swaps=calc_swaps)
+    final_atoms = Runner(atoms, calc, copy_files=copy_files).run_calc()
+
+    return Summarize(move_magmoms=True, additional_fields=additional_fields).run(
+        final_atoms, atoms
+    )
+
+
+def prep_calculator(
+    atoms: Atoms,
+    calc_defaults: dict[str, Any] | None = None,
+    calc_swaps: dict[str, Any] | None = None,
+) -> Aims:
+    """
+    Prepare the FHI-aims calculator.
+
+    Parameters
+    ----------
+    atoms
+        Atoms object
+    calc_defaults
+        The default calculator parameters.
+    calc_swaps
+        Custom kwargs for the FHI-aims calculator. Set a value to
+        `quacc.Remove` to remove a pre-existing key entirely. For a list of available
+        keys, refer to the [ase.calculators.aims.Aims][] calculator.
+
+    Returns
+    -------
+    Aims
+        The FHI-aims calculator.
+    """
+    calc_flags = recursive_dict_merge(calc_defaults or {}, calc_swaps or {})
+    settings = get_settings()
+    species_dir = calc_flags.pop("species_dir", None)
+
+    if not any(atoms.pbc):
+        for key in ["kspacing", "k_grid", "k_grid_density"]:
+            if key in calc_flags:
+                calc_flags.pop(key)
+    elif (
+        "kspacing" in calc_flags
+        and "k_grid" not in calc_flags
+        and "k_grid_density" not in calc_flags
+    ):
+        kspacing = calc_flags.pop("kspacing")
+        calc_flags["k_grid"] = kspacing_to_kpts(atoms, kspacing)
+
+    if "spin" not in calc_flags and hasattr(atoms, "get_initial_magnetic_moments"):
+        magmoms = atoms.get_initial_magnetic_moments()
+        if magmoms is not None and any(abs(m) > 1e-6 for m in magmoms):
+            calc_flags["spin"] = "collinear"
+
+    aims_cmd = f"{settings.AIMS_PARALLEL_CMD} {settings.AIMS_BIN}"
+    species_path = settings.AIMS_SPECIES_DEFAULTS
+    if species_dir:
+        species_path = Path(species_path) / species_dir
+
+    return Aims(
+        profile=AimsProfile(
+            command=aims_cmd.strip(), default_species_directory=str(species_path)
+        ),
+        **calc_flags,
+    )

src/quacc/recipes/aims/core.py

@@ -0,0 +1,219 @@
+"""Core recipes for FHI-aims."""
+
+from __future__ import annotations
+
+from typing import TYPE_CHECKING, Literal
+
+from quacc import job
+from quacc.atoms.core import check_is_metal
+from quacc.recipes.aims._base import run_and_summarize
+
+if TYPE_CHECKING:
+    from typing import Any
+
+    from ase.atoms import Atoms
+
+    from quacc.types import Filenames, RunSchema, SourceDirectory
+
+
+BASE_SET_METAL = {
+    "occupation_type": "cold 0.1",
+    "relativistic": "atomic_zora scalar",
+    "charge_mix_param": 0.05,
+    "mixer": "pulay",
+    "n_max_pulay": 14,
+    "xc": "pbe",
+    "output_level": "normal",
+}
+
+BASE_SET_AGNOSTIC = {
+    "relativistic": "atomic_zora scalar",
+    "mixer": "pulay",
+    "xc": "pbe",
+    "output_level": "normal",
+}
+
+BASE_SET_NON_METAL = {
+    "occupation_type": "gaussian 0.01",
+    "relativistic": "atomic_zora scalar",
+    "xc": "pbe",
+    "charge_mix_param": 0.20,
+    "mixer": "pulay",
+    "output_level": "normal",
+}
+
+KSPACING_METAL = 0.033
+KSPACING_AGNOSTIC = 0.033
+KSPACING_NON_METAL = 0.045
+
+
+@job
+def static_job(
+    atoms: Atoms,
+    species_defaults: Literal[
+        "light", "intermediate", "tight", "really_tight"
+    ] = "intermediate",
+    kspacing: float | None = None,
+    spin: Literal["none", "collinear", "non-collinear"] | None = None,
+    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
+    additional_fields: dict[str, Any] | None = None,
+    agnostic_params: bool = False,
+    **calc_kwargs,
+) -> RunSchema:
+    """
+    Function to carry out a basic SCF calculation with FHI-aims.
+
+    Parameters
+    ----------
+    atoms
+        The Atoms object.
+    species_defaults
+        The level of accuracy for the basis set and integration grids.
+        Options: "light", "intermediate", "tight", "really_tight".
+        Default is "intermediate" which is suitable for production SCF calculations.
+    kspacing
+        The kpoint spacing in Å^-1. If not provided, defaults to
+        KSPACING_METAL (0.033) for metals and KSPACING_NON_METAL (0.045) for non-metals.
+        Ignored for aperiodic systems.
+    spin
+        Spin treatment. Options are "none", "collinear", or "non-collinear".
+        Default is None, which will automatically set to "collinear" if magnetic
+        moments are detected in the 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.
+    agnostic_params
+        If True, uses minimal settings (no occupation_type or charge_mix_param)
+        letting FHI-aims determine these automatically. If False (default),
+        auto-detects whether the system is metallic or not.
+    **calc_kwargs
+        Custom kwargs for the FHI-aims calculator. For a list of available
+        keys, refer to the [ase.calculators.aims.Aims][] calculator.
+
+    Returns
+    -------
+    RunSchema
+        Dictionary of results, specified in [quacc.schemas.ase.Summarize.run][].
+        See the type-hint for the data structure.
+    """
+    if agnostic_params:
+        calc_defaults = BASE_SET_AGNOSTIC.copy()
+        default_kspacing = KSPACING_AGNOSTIC
+    else:
+        calc_defaults = (
+            BASE_SET_METAL.copy()
+            if check_is_metal(atoms)
+            else BASE_SET_NON_METAL.copy()
+        )
+        default_kspacing = (
+            KSPACING_METAL if check_is_metal(atoms) else KSPACING_NON_METAL
+        )
+
+    calc_defaults["species_dir"] = species_defaults
+
+    if kspacing is not None:
+        calc_defaults["kspacing"] = kspacing
+    else:
+        calc_defaults["kspacing"] = default_kspacing
+
+    if spin is not None:
+        calc_defaults["spin"] = spin
+
+    return run_and_summarize(
+        atoms,
+        calc_defaults=calc_defaults,
+        calc_swaps=calc_kwargs,
+        additional_fields={"name": "FHI-aims Static"} | (additional_fields or {}),
+        copy_files=copy_files,
+    )
+
+
+@job
+def relax_job(
+    atoms: Atoms,
+    species_defaults: Literal[
+        "light", "intermediate", "tight", "really_tight"
+    ] = "light",
+    kspacing: float | None = None,
+    spin: Literal["none", "collinear", "non-collinear"] | None = None,
+    relax_cell: bool = False,
+    copy_files: SourceDirectory | dict[SourceDirectory, Filenames] | None = None,
+    additional_fields: dict[str, Any] | None = None,
+    agnostic_params: bool = False,
+    **calc_kwargs,
+) -> RunSchema:
+    """
+    Function to carry out a structure relaxation with FHI-aims internal optimizer.
+
+    Parameters
+    ----------
+    atoms
+        The Atoms object.
+    species_defaults
+        The level of accuracy for the basis set and integration grids.
+        Options: "light", "intermediate", "tight", "really_tight".
+        Default is "light" which is suitable for geometry optimizations.
+    kspacing
+        The kpoint spacing in Å^-1. If not provided, defaults to
+        KSPACING_METAL (0.033) for metals and KSPACING_NON_METAL (0.045) for non-metals.
+        Ignored for aperiodic systems.
+    spin
+        Spin treatment. Options are "none", "collinear", or "non-collinear".
+        Default is None, which will automatically set to "collinear" if magnetic
+        moments are detected in the atoms object.
+    relax_cell
+        Whether to relax the cell or not.
+    copy_files
+        Files to copy (and decompress) from source to the runtime directory.
+    additional_fields
+        Additional fields to add to the results dictionary.
+    agnostic_params
+        If True, uses minimal settings (no occupation_type or charge_mix_param)
+        letting FHI-aims determine these automatically. If False (default),
+        auto-detects whether the system is metallic or not.
+    **calc_kwargs
+        Custom kwargs for the FHI-aims calculator. For a list of available
+        keys, refer to the [ase.calculators.aims.Aims][] calculator.
+
+    Returns
+    -------
+    RunSchema
+        Dictionary of results from [quacc.schemas.ase.Summarize.run][].
+        See the type-hint for the data structure.
+    """
+    if agnostic_params:
+        calc_defaults = BASE_SET_AGNOSTIC.copy()
+        default_kspacing = KSPACING_AGNOSTIC
+    else:
+        calc_defaults = (
+            BASE_SET_METAL.copy()
+            if check_is_metal(atoms)
+            else BASE_SET_NON_METAL.copy()
+        )
+        default_kspacing = (
+            KSPACING_METAL if check_is_metal(atoms) else KSPACING_NON_METAL
+        )
+
+    calc_defaults["species_dir"] = species_defaults
+
+    if kspacing is not None:
+        calc_defaults["kspacing"] = kspacing
+    else:
+        calc_defaults["kspacing"] = default_kspacing
+
+    if spin is not None:
+        calc_defaults["spin"] = spin
+
+    calc_defaults["relax_geometry"] = "bfgs 1E-2"
+
+    if relax_cell:
+        calc_defaults["relax_unit_cell"] = "full"
+
+    return run_and_summarize(
+        atoms,
+        calc_defaults=calc_defaults,
+        calc_swaps=calc_kwargs,
+        additional_fields={"name": "FHI-aims Relax"} | (additional_fields or {}),
+        copy_files=copy_files,
+    )

src/quacc/settings.py

@@ -385,6 +385,33 @@ class QuaccSettings(BaseSettings):
         ),
     )
 
+    # ---------------------------
+    # FHI-aims Settings
+    # ---------------------------
+    AIMS_BIN: Path = Field(
+        Path("aims.x"), description="Path to the FHI-aims executable."
+    )
+
+    AIMS_PARALLEL_CMD: str = Field(
+        "",
+        description=(
+            """
+            Parallelization command to run FHI-aims. For example: 'mpirun -np 4'.
+            Note that this does not include the executable name.
+            """
+        ),
+    )
+
+    AIMS_SPECIES_DEFAULTS: Path = Field(
+        Path("defaults_2020"),
+        description=(
+            """
+            Path to the species_defaults directory containing the FHI-aims basis sets.
+            This should point to a specific species defaults set (e.g., defaults_2020),
+            which contains subdirectories like 'light', 'intermediate', 'tight', etc.
+            """
+        ),
+    )
     # ---------------------------
     # Q-Chem Settings
     # ---------------------------