feat: add sevennet support to mlp recipes (#2553)

## Summary of Changes
Added **sevennet** to the MLP recipes based on issue #2429. 

Key changes include:

1. Added sevennet implementation to mlp recipes
2. Created unit tests to validate sevennet functionality
3. Ensured compatibility with existing MLP workflows

## Requirements

-[X] My PR is focused on a single feature addition [#2429 ].
-[X] My PR has relevant, comprehensive unit tests.
-[X] My PR is on a custom branch (feature/sevennetMLP).

---------

Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

pyproject.toml

@@ -45,7 +45,7 @@ covalent = ["covalent>=0.234.1-rc.0; platform_system!='Windows'", "covalent-clou
 dask = ["dask[distributed]>=2023.12.1", "dask-jobqueue>=0.8.2"]
 defects = ["pymatgen-analysis-defects>=2023.8.22", "shakenbreak>=3.2.0"]
 jobflow = ["jobflow[fireworks]>=0.1.14", "jobflow-remote>=0.1.0"]
-mlp = ["matgl>=1.1.2", "chgnet>=0.3.3", "mace-torch>=0.3.3", "torch-dftd>=0.4.0"]
+mlp = ["matgl>=1.1.2", "chgnet>=0.3.3", "mace-torch>=0.3.3", "torch-dftd>=0.4.0", "sevenn>=0.10.1"]
 mp = ["atomate2>=0.0.14"]
 newtonnet = ["newtonnet>=1.1"]
 parsl = ["parsl[monitoring]>=2024.5.27; platform_system!='Windows'"]

src/quacc/recipes/mlp/_base.py

@@ -16,7 +16,7 @@
 
 @lru_cache
 def pick_calculator(
-    method: Literal["mace-mp-0", "m3gnet", "chgnet"], **kwargs
+    method: Literal["mace-mp-0", "m3gnet", "chgnet", "sevennet"], **kwargs
 ) -> Calculator:
     """
     Adapted from `matcalc.util.get_universal_calculator`.
@@ -29,7 +29,8 @@ def pick_calculator(
         Custom kwargs for the underlying calculator. Set a value to
         `quacc.Remove` to remove a pre-existing key entirely. For a list of available
         keys, refer to the `mace.calculators.mace_mp`, `chgnet.model.dynamics.CHGNetCalculator`,
-        or `matgl.ext.ase.M3GNetCalculator` calculators.
+        `matgl.ext.ase.M3GNetCalculator`, or `sevenn.sevennet_calculator.SevenNetCalculator`
+        calculators.
 
     Returns
     -------
@@ -64,6 +65,12 @@ def pick_calculator(
             kwargs["default_dtype"] = "float64"
         calc = mace_mp(**kwargs)
 
+    elif method.lower() == "sevennet":
+        from sevenn import __version__
+        from sevenn.sevennet_calculator import SevenNetCalculator
+
+        calc = SevenNetCalculator(**kwargs)
+
     else:
         raise ValueError(f"Unrecognized {method=}.")
 

src/quacc/recipes/mlp/core.py

@@ -21,7 +21,7 @@
 @job
 def static_job(
     atoms: Atoms,
-    method: Literal["mace-mp-0", "m3gnet", "chgnet"],
+    method: Literal["mace-mp-0", "m3gnet", "chgnet", "sevennet"],
     properties: list[str] | None = None,
     additional_fields: dict[str, Any] | None = None,
     **calc_kwargs,
@@ -43,7 +43,7 @@ def static_job(
         Custom kwargs for the underlying calculator. Set a value to
         `quacc.Remove` to remove a pre-existing key entirely. For a list of available
         keys, refer to the `mace.calculators.mace_mp`, `chgnet.model.dynamics.CHGNetCalculator`,
-        or `matgl.ext.ase.M3GNetCalculator` calculators.
+        `matgl.ext.ase.M3GNetCalculator`, or `sevenn.sevennet_calculator.SevenNetCalculator` calculators.
 
     Returns
     -------
@@ -63,7 +63,7 @@ def static_job(
 @job
 def relax_job(
     atoms: Atoms,
-    method: Literal["mace-mp-0", "m3gnet", "chgnet"],
+    method: Literal["mace-mp-0", "m3gnet", "chgnet", "sevennet"],
     relax_cell: bool = False,
     opt_params: OptParams | None = None,
     additional_fields: dict[str, Any] | None = None,
@@ -89,7 +89,8 @@ def relax_job(
         Custom kwargs for the underlying calculator. Set a value to
         `quacc.Remove` to remove a pre-existing key entirely. For a list of available
         keys, refer to the `mace.calculators.mace_mp`, `chgnet.model.dynamics.CHGNetCalculator`,
-        or `matgl.ext.ase.M3GNetCalculator` calculators.
+        `matgl.ext.ase.M3GNetCalculator`, or `sevenn.sevennet_calculator.SevenNetCalculator`
+        calculators.
 
     Returns
     -------

src/quacc/recipes/mlp/phonons.py

@@ -33,7 +33,7 @@
 )
 def phonon_flow(
     atoms: Atoms,
-    method: Literal["mace-mp-0", "m3gnet", "chgnet"],
+    method: Literal["mace-mp-0", "m3gnet", "chgnet", "sevennet"],
     symprec: float = 1e-4,
     min_lengths: float | tuple[float, float, float] | None = 20.0,
     supercell_matrix: (

tests/core/recipes/mlp_recipes/test_core_recipes.py

@@ -21,6 +21,9 @@
 if has_chgnet := find_spec("chgnet"):
     methods.append("chgnet")
 
+if has_sevennet := find_spec("sevenn"):
+    methods.append("sevennet")
+
 
 @pytest.mark.skipif(has_chgnet is None, reason="chgnet not installed")
 def test_bad_method():
@@ -48,6 +51,7 @@ def test_static_job(tmp_path, monkeypatch, method):
         "chgnet": -4.083308219909668,
         "m3gnet": -4.0938973,
         "mace-mp-0": -4.083906650543213,
+        "sevennet": -4.096191883087158,
     }
     atoms = bulk("Cu")
     output = static_job(atoms, method=method)
@@ -68,6 +72,7 @@ def test_relax_job(tmp_path, monkeypatch, method):
         "chgnet": -32.665428161621094,
         "m3gnet": -32.75003433227539,
         "mace-mp-0": -32.6711566550002,
+        "sevennet": -32.76924133300781,
     }
 
     atoms = bulk("Cu") * (2, 2, 2)
@@ -108,6 +113,7 @@ def test_relax_cell_job(tmp_path, monkeypatch, method):
         "chgnet": -32.66698455810547,
         "m3gnet": -32.750858306884766,
         "mace-mp-0": -32.67840391814377,
+        "sevennet": -32.76963806152344,
     }
 
     atoms = bulk("Cu") * (2, 2, 2)

tests/requirements-mlp.txt

@@ -1,3 +1,4 @@
 chgnet==0.4.0
 mace-torch==0.3.8
 torch-dftd==0.5.1
+sevenn==0.10.1