Fix

lab-cosmo · Mar 28, 2024 · 556a15c · 556a15c
1 parent 9729b34
commit 556a15c
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Showing 3 changed files with 4 additions and 4 deletions.
diff --git a/examples/alchemical_model.py b/examples/alchemical_model.py
@@ -110,7 +110,7 @@ def __init__(self, hypers, all_species, do_forces) -> None:
         super().__init__()
         self.all_species = all_species
         self.spherical_expansion_calculator = SphericalExpansion(hypers, all_species)
-        n_max = self.spherical_expansion_calculator.vector_expansion_calculator.radial_basis_calculator.n_max_l
+        n_max = self.spherical_expansion_calculator.radial_basis_calculator.n_max_l
         print("Radial basis:", n_max)
         l_max = len(n_max) - 1
         n_feat = sum([n_max[l]**2 * n_pseudo**2 for l in range(l_max+1)])

diff --git a/tests/data/computing_ref_coeffs-artificial.py b/tests/data/computing_ref_coeffs-artificial.py
@@ -41,7 +41,7 @@
 spherical_expansion_calculator = SphericalExpansion(hypers, all_species)
 # some random combination matrix, it is only important that we use the same one in the tests
 with torch.no_grad():
-    spherical_expansion_calculator.vector_expansion_calculator.radial_basis_calculator.combination_matrix.weight.copy_(
+    spherical_expansion_calculator.radial_basis_calculator.combination_matrix.weight.copy_(
         torch.tensor(
             [[-0.00432252,  0.30971584, -0.47518533],
              [-0.4248946 , -0.22236897,  0.15482073]],

diff --git a/tests/test_spherical_expansions.py b/tests/test_spherical_expansions.py
@@ -129,7 +129,7 @@ def test_spherical_expansion_coeffs_alchemical(self):
         with torch.no_grad():
             # wtf? suggested way by torch developers
             # https://discuss.pytorch.org/t/initialize-nn-linear-with-specific-weights/29005/4
-            spherical_expansion_calculator.vector_expansion_calculator.radial_basis_calculator.combination_matrix.weight.copy_(torch.tensor(
+            spherical_expansion_calculator.radial_basis_calculator.combination_matrix.weight.copy_(torch.tensor(
                     [[-0.00432252,  0.30971584, -0.47518533],
                      [-0.4248946 , -0.22236897,  0.15482073]],
                     device=self.device, dtype=self.dtype))
@@ -186,7 +186,7 @@ def test_spherical_expansion_coeffs_artificial(self):
         tm_ref = tm_ref.to(device=self.device, dtype=self.dtype)
         spherical_expansion_calculator = SphericalExpansion(hypers, self.all_species).to(self.device, self.dtype)
         with torch.no_grad():
-            spherical_expansion_calculator.vector_expansion_calculator.radial_basis_calculator.combination_matrix.weight.copy_(
+            spherical_expansion_calculator.radial_basis_calculator.combination_matrix.weight.copy_(
                 torch.tensor(
                     [[-0.00432252,  0.30971584, -0.47518533],
                      [-0.4248946 , -0.22236897,  0.15482073]],