Add support for Torchsim

.github/workflows/testing.yml

@@ -71,6 +71,12 @@ jobs:
           uv pip install torch-runstats torch_dftd
           uv pip install --no-deps nequip==0.5.6
 
+      - name: Install torchsim dependencies (Python 3.12+ only)
+        if: matrix.python-version == '3.12'
+        run: |
+          micromamba activate a2
+          uv pip install .[torchsim]
+
       - name: Install pymatgen from master if triggered by pymatgen repo dispatch
         if: github.event_name == 'repository_dispatch' && github.event.action == 'pymatgen-ci-trigger'
         run: |

.gitignore

@@ -29,6 +29,7 @@ develop-eggs
 .installed.cfg
 lib
 lib64
+uv.lock
 
 # Installer logs
 pip-log.txt

pyproject.toml

@@ -63,6 +63,9 @@ forcefields = [
     "sevenn>=0.9.3",
     "deepmd-kit>=2.1.4",
 ]
+torchsim = [
+    "torch-sim-atomistic==0.4.1; python_version >= '3.12'"
+]
 approxneb = ["pymatgen-analysis-diffusion>=2024.7.15"]
 ase = ["ase>=3.26.0"]
 ase-ext = ["tblite>=0.3.0; platform_system=='Linux'"]

src/atomate2/torchsim/__init__.py

@@ -0,0 +1,9 @@
+"""TorchSim module for atomate2."""
+
+from atomate2.torchsim.core import (
+    TorchSimIntegrateMaker,
+    TorchSimOptimizeMaker,
+    TorchSimStaticMaker,
+)
+
+__all__ = ["TorchSimIntegrateMaker", "TorchSimOptimizeMaker", "TorchSimStaticMaker"]