Added basic recipe for FHI-Aims , with support for static, relax and …

docs/about/contributors.md

@@ -20,6 +20,7 @@ Additional contributions were made by the individuals listed [here](https://gith
 
 - [@kumaranu](https://github.com/kumaranu): NewtonNet recipes.
 - [@nekkrad](https://github.com/nekkrad): ONETEP recipes.
+- [@BCAyers2000](https://github.com/BCAyers2000): FHI-Aims recipes.
 - [@rwexler](https://github.com/rwexler): Defect utilities and EMT defect recipe.
 - [@samblau](https://github.com/samblau): Custom Q-Chem calculator, Q-Chem recipes.
 - [@tomdemeyere](https://github.com/tomdemeyere): Custom Espresso calculator, Espresso recipes.

docs/install/codes.md

@@ -145,6 +145,20 @@ If you plan to use TBLite with quacc, you will need to install the tblite interf
 
 Refer to the [TBLite documentation](https://tblite.readthedocs.io/en/latest/tutorial/parallel.html) for details on how to parallelize calculations and adjust the memory limits.
 
+## FHI-aims
+
+If you plan on using FHI-aims with quacc, you will need to obtain and install FHI-aims. This can be done as described in the [Get the Code](https://fhi-aims.org/get-the-code-menu/get-the-code) section of the FHI-aims website.
+
+At minimum, you will need to define and set `AIMS_BIN` to be the path to the FHI-aims executable and `AIMS_SPECIES_DEFAULTS` to be the path to the species defaults directory. This can be done as described in the section on ["Modifying Quacc Settings"](../user/settings/settings.md).
+
+An example is provided below on how to define the commands in your `~/.bashrc`:
+
+```bash
+export QUACC_AIMS_BIN="/path/to/aims.x"
+export QUACC_AIMS_PARALLEL_CMD="mpirun -np 4"
+export QUACC_AIMS_SPECIES_DEFAULTS="/path/to/fhi-aims/species_defaults/defaults_2020/"
+```
+
 ## VASP
 
 To use quacc with VASP, you will need to define several environment variables, as described in the section on ["Modifying Quacc Settings"](../user/settings/settings.md). The most important are listed below:

src/quacc/recipes/aims/__init__.py

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

src/quacc/recipes/aims/_base.py

@@ -0,0 +1,161 @@
+"""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_grid
+
+if TYPE_CHECKING:
+    from typing import Any
+
+    from ase.atoms import Atoms
+
+    from quacc.types import Filenames, OptParams, 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 run_and_summarize_opt(
+    atoms: Atoms,
+    calc_defaults: dict[str, Any] | None = None,
+    calc_swaps: dict[str, Any] | None = None,
+    opt_defaults: dict[str, Any] | None = None,
+    opt_params: OptParams | 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 with ASE optimizers.
+
+    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.
+    opt_defaults
+        The default optimization parameters.
+    opt_params
+        Dictionary of custom kwargs for the optimization process. For a list
+        of available keys, refer to [quacc.runners.ase.Runner.run_opt][].
+    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][]
+    """
+    opt_flags = recursive_dict_merge(opt_defaults, opt_params)
+    calc = prep_calculator(atoms, calc_defaults=calc_defaults, calc_swaps=calc_swaps)
+    dyn = Runner(atoms, calc, copy_files=copy_files).run_opt(**opt_flags)
+
+    return Summarize(move_magmoms=True, additional_fields=additional_fields).opt(dyn)
+
+
+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_grid(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,
+    )