From e6a89e56988f30b55f2d9ed95a606f3f2d3dfb59 Mon Sep 17 00:00:00 2001
From: Tsz Wai Ko <47970742+kenko911@users.noreply.github.com>
Date: Tue, 10 Sep 2024 10:34:40 -0700
Subject: [PATCH] Update DGL version for torch v2.4.1 (#351)

* improve TensorNet model coverage

* Update pyproject.toml

Signed-off-by: Tsz Wai Ko <47970742+kenko911@users.noreply.github.com>

* 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 <47970742+kenko911@users.noreply.github.com>

* 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 <47970742+kenko911@users.noreply.github.com>

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

Signed-off-by: Tsz Wai Ko <47970742+kenko911@users.noreply.github.com>

---------

Signed-off-by: Tsz Wai Ko <47970742+kenko911@users.noreply.github.com>
---
 pyproject.toml   | 2 +-
 requirements.txt | 2 +-
 2 files changed, 2 insertions(+), 2 deletions(-)

diff --git a/pyproject.toml b/pyproject.toml
index 0bfde7e0..1e184f39 100644
--- a/pyproject.toml
+++ b/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",
diff --git a/requirements.txt b/requirements.txt
index f28c6384..f82aad86 100644
--- a/requirements.txt
+++ b/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