Merge remote-tracking branch 'origin/devel' into copilot/fix-4939

Author: Copilot

.devcontainer/build_cxx.sh

@@ -13,7 +13,7 @@ cmake -D ENABLE_TENSORFLOW=ON \
 	-D ENABLE_PYTORCH=ON \
 	-D ENABLE_PADDLE=ON \
 	-D CMAKE_INSTALL_PREFIX=${SCRIPT_PATH}/../dp/ \
-	-D LAMMPS_VERSION=stable_22Jul2025 \
+	-D LAMMPS_VERSION=stable_22Jul2025_update1 \
 	-D CMAKE_BUILD_TYPE=Debug \
 	-D BUILD_TESTING:BOOL=TRUE \
 	-D TENSORFLOW_ROOT=${TENSORFLOW_ROOT} \

.github/workflows/build_cc.yml

@@ -30,7 +30,7 @@ jobs:
           dp_variant: clang
     steps:
     - uses: actions/checkout@v5
-    - uses: actions/setup-python@v5
+    - uses: actions/setup-python@v6
       with:
         python-version: '3.11'
     - uses: lukka/get-cmake@latest

.github/workflows/build_wheel.yml

@@ -170,7 +170,7 @@ jobs:
           path: dist/packages
           pattern: cibw-*
           merge-multiple: true
-      - uses: actions/setup-python@v5
+      - uses: actions/setup-python@v6
         name: Install Python
         with:
           python-version: '3.11'

.github/workflows/codeql.yml

@@ -31,7 +31,7 @@ jobs:
     steps:
     - name: Checkout repository
       uses: actions/checkout@v5
-    - uses: actions/setup-python@v5
+    - uses: actions/setup-python@v6
       with:
         python-version: '3.11'
         cache: 'pip'

.github/workflows/copilot-setup-steps.yml

@@ -30,10 +30,10 @@ jobs:
     # If you do not check out your code, Copilot will do this for you.
     steps:
       - name: Checkout code
-        uses: actions/checkout@v4
+        uses: actions/checkout@v5
 
       - name: Set up Python
-        uses: actions/setup-python@v5
+        uses: actions/setup-python@v6
         with:
           python-version: "3.10"
 

.github/workflows/labeler.yml

@@ -9,6 +9,6 @@ jobs:
       pull-requests: write
     runs-on: ubuntu-latest
     steps:
-    - uses: actions/labeler@v5
+    - uses: actions/labeler@v6
       with:
         repo-token: "${{ secrets.GITHUB_TOKEN }}"

.github/workflows/test_cc.yml

@@ -20,7 +20,7 @@ jobs:
         check_memleak: [true, false]
     steps:
     - uses: actions/checkout@v5
-    - uses: actions/setup-python@v5
+    - uses: actions/setup-python@v6
       with:
         python-version: '3.11'
         cache: 'pip'

.github/workflows/test_cuda.yml

@@ -26,7 +26,7 @@ jobs:
     - name: Make sudo and git work
       run: apt-get update && apt-get install -y sudo git
     - uses: actions/checkout@v5
-    - uses: actions/setup-python@v5
+    - uses: actions/setup-python@v6
       with:
         python-version: '3.11'
         # cache: 'pip'

.github/workflows/test_python.yml

@@ -23,7 +23,7 @@ jobs:
 
     steps:
     - uses: actions/checkout@v5
-    - uses: actions/setup-python@v5
+    - uses: actions/setup-python@v6
       with:
         python-version: ${{ matrix.python }}
     - run: python -m pip install -U uv

.gitignore

@@ -51,7 +51,20 @@ buildcxx/
 node_modules/
 *.bib.original
 
+# Coverage files
+.coverage
+.coverage.*
+
 # Test output files (temporary)
 test_dp_test/
 test_dp_test_*.out
 *_detail.out
+
+# Training and model output files
+*.pth
+*.ckpt*
+checkpoint
+lcurve.out
+out.json
+input_v2_compat.json
+frozen_model.*