Update DGL version for torch v2.4.1 (#351)

* 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

* skip test_load_all_models for MacOS pytest now

* Reference for CHGNet is added

* Update README.md and index.md for including CHGNet

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

* add more description for using CHGNet pretrained models in Relaxations and Simulations using the M3GNet Universal Potential.ipynb

* Update the version of dgl in pyproject.toml for torch v2.4.1

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

* Update dgl version in requirements.txt for torch v2.4.1

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

---------

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

pyproject.toml

@@ -50,7 +50,7 @@ classifiers = [
 ]
 dependencies = [
     "ase",
-    "dgl<=2.2.1",
+    "dgl<=2.4.0",
     "pymatgen",
     "lightning<=2.4.0",
     "torch<=2.2.1",

requirements.txt

@@ -1,4 +1,4 @@
-dgl==2.2.1
+dgl==2.4.0
 torch==2.4.0
 lightning==2.4.0
 pymatgen==2024.8.9