Merge branch 'main' into main

Signed-off-by: Shyue Ping Ong <shyuep@users.noreply.github.com>

Author: shyuep

.github/workflows/test-nbs.yml

@@ -21,18 +21,21 @@ on:
 jobs:
   test:
     runs-on: ubuntu-latest
+    container:
+      image: docker.io/materialsvirtuallab/lammps_gnnp
+
     env:
       PROTOCOL_BUFFERS_PYTHON_IMPLEMENTATION: python
       PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
 
     steps:
       - uses: actions/checkout@v4
+
       - name: Install dependencies
         run: |
           pip install dgl==2.4.0 -f https://data.dgl.ai/wheels/torch-2.4/repo.html
           pip install -e '.[ci]'
 
       - name: Execute all notebook examples
-        # Ensures that all notebooks are still functioning as intended.
         run: |
           pytest --nbmake --nbmake-timeout=2000 examples/*.ipynb

.pre-commit-config.yaml

@@ -5,7 +5,7 @@ ci:
 
 repos:
   - repo: https://github.com/astral-sh/ruff-pre-commit
-    rev: v0.14.7
+    rev: v0.14.8
     hooks:
       - id: ruff-check
         types_or: [ python, pyi ]