modify so3 operation implementation to make united tests pass due to …

…the update of sympy (#318)

* improve TensorNet model coverage

* Update pyproject.toml

Signed-off-by: Tsz Wai Ko <[email protected]>

* Improve the unit test for SO(3) equivarance in TensorNet class

* improve SO3Net model class coverage and simplify TensorNet implementations

* improve the coverage in MLP_norm class

* Improve the implementation of three-body interactions

* fixed black

* Optimize the speed of _compute_3body class

* type checking is added for scheduler

* update M3GNet Potential training notebook for the demonstration of obtaining and using element offsets

* Downgrade sympy to avoid crash of SO3 operations

* Smooth l1 loss function is added and united tests are improved

* merge the method predict_structure and featurize_structure into a function including both

* remove unnecessary else statement for training magmoms

* modify so3 operation implementation to make united tests pass due to the update of sympy

---------

Signed-off-by: Tsz Wai Ko <[email protected]>

changes.md

@@ -10,7 +10,7 @@ nav_order: 3
 - Improve the memory efficiency and speed of three-body interactions. (@kenko911)
 - FrechetCellFilter is added for variable cell relaxation in Relaxer class. (@kenko911)
 - Smooth l1 loss function is added for training. (@kenko911)
-  
+
 ## 1.1.2
 - Move AtomRef Fitting to numpy to avoid bug (@BowenD-UCB)
 - NVE ensemble added (@kenko911)

src/matgl/utils/so3.py

@@ -72,7 +72,7 @@ def generate_clebsch_gordan(lmax: int) -> torch.Tensor:
                     m2 - m1,
                     -m1 - m2,
                 }:
-                    coeff = clebsch_gordan(l1, l2, l3, m1, m2, m3)
+                    coeff = clebsch_gordan(l1.item(), l2.item(), l3.item(), m1.item(), m2.item(), m3.item())
                     cg[c1, c2, c3] = float(coeff)
     return cg