Merge pull request #658 from atomistic-machine-learning/sh/fix_so3

fixes bug and updates to new simpy verison
atomistic-machine-learning · Aug 28, 2024 · ea056c6 · ea056c6
2 parents 2b36bf6 + 646c2ce
commit ea056c6
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/pyproject.toml b/pyproject.toml
@@ -22,7 +22,7 @@ license = { file="LICENSE" }
 requires-python = ">=3.10"
 dependencies = [
     "numpy>=2.0.0",
-    "sympy",
+    "sympy<=1.12",
     "ase>=3.21",
     "h5py",
     "pyyaml",
@@ -36,8 +36,8 @@ dependencies = [
     "dirsync",
     "torch-ema",
     "matscipy>=1.1.0",
-    "tensorboard",
-    "tensorboardX",
+    "tensorboard>=2.17.1",
+    "tensorboardX>=2.6.2.2",
     "tqdm",
     "pre-commit",
     "black",

diff --git a/src/schnetpack/representation/so3net.py b/src/schnetpack/representation/so3net.py
@@ -130,7 +130,7 @@ def forward(self, inputs: Dict[str, torch.Tensor]):
         x0 = self.embedding(atomic_numbers)
         for embedding in self.electronic_embeddings:
             x0 = x0 + embedding(x0, inputs)
-        x0 = x0.unsueeze(1)
+        x0 = x0.unsqueeze(1)
 
         # compute interaction blocks and update atomic embeddings
         x = so3.scalar2rsh(x0, int(self.lmax))