version bumps

.github/workflows/tests.yml

@@ -16,7 +16,7 @@ jobs:
     strategy:
       matrix:
         python-version: [3.9]
-        torch-version: [1.10.1, 1.11.0]
+        torch-version: [1.11.0, 1.12.1]
 
     steps:
     - uses: actions/checkout@v2

.github/workflows/tests_develop.yml

@@ -16,7 +16,7 @@ jobs:
     strategy:
       matrix:
         python-version: [3.9]
-        torch-version: [1.11.0]
+        torch-version: [1.12.1]
 
     steps:
     - uses: actions/checkout@v2

nequip/utils/regressor.py

@@ -66,13 +66,7 @@ def down_sampling_by_composition(
     for i in range(n_types):
         ids = sort_by[id_start[i] : id_end[i]]
         for j, p in enumerate(percentage):
-            # We comment out `interpolation="linear"` for PyTorch 1.10,
-            # where linear is the default but the `interpolation` option
-            # does not exist:
-            # https://pytorch.org/docs/1.10/generated/torch.quantile.html?highlight=quantile#torch.quantile
-            # https://pytorch.org/docs/1.13/generated/torch.quantile.html?highlight=quantile#torch.quantile
-            # previously, call had `, interpolation="linear")`
-            new_y[i * n_points + j] = torch.quantile(y[ids], p)
+            new_y[i * n_points + j] = torch.quantile(y[ids], p, interpolation="linear"))
             new_X[i * n_points + j] = unique_comps[i]
 
     return new_X, new_y

setup.py

@@ -29,7 +29,7 @@
         "numpy",
         "ase",
         "tqdm",
-        "torch>=1.8,<=1.12,!=1.9.0",  # torch.fx added in 1.8
+        "torch>=1.10.0,<1.13,!=1.9.0",
         "e3nn>=0.4.4,<0.6.0",
         "pyyaml",
         "contextlib2;python_version<'3.7'",  # backport of nullcontext