Merge branch 'main' into lammps

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

Author: shyuep

.github/workflows/lint.yml

@@ -7,9 +7,9 @@ jobs:
     runs-on: ubuntu-latest
 
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
       - name: Install uv
-        uses: astral-sh/setup-uv@v5
+        uses: astral-sh/setup-uv@v7
         with:
           enable-cache: true
           cache-dependency-glob: "uv.lock"

.github/workflows/test.yml

@@ -42,9 +42,9 @@ jobs:
       MATGL_BACKEND: "DGL"
 
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
       - name: Install uv
-        uses: astral-sh/setup-uv@v5
+        uses: astral-sh/setup-uv@v7
         with:
           enable-cache: true
           cache-dependency-glob: "uv.lock"
@@ -68,7 +68,7 @@ jobs:
           uv run --no-sync pytest --cov=matgl --cov-report=xml --cov-report=term tests --color=yes
           mv .coverage coverage.dgl
       - name: Upload coverage artifacts
-        uses: actions/upload-artifact@v4
+        uses: actions/upload-artifact@v5
         with:
           name: coverage-dgl
           path: coverage.dgl
@@ -96,9 +96,9 @@ jobs:
       MATGL_BACKEND: "PYG"
 
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
       - name: Install uv
-        uses: astral-sh/setup-uv@v5
+        uses: astral-sh/setup-uv@v7
         with:
           enable-cache: true
           cache-dependency-glob: "uv.lock"
@@ -117,7 +117,7 @@ jobs:
           mv .coverage coverage.pyg
       - name: Upload coverage artifacts
         if: matrix.config.optionals == 'ops'
-        uses: actions/upload-artifact@v4
+        uses: actions/upload-artifact@v5
         with:
           name: coverage-pyg
           path: coverage.pyg
@@ -127,15 +127,15 @@ jobs:
     needs: [test_dgl, test_pyg]
     runs-on: ubuntu-latest
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
       - name: Download coverage from test_dgl
-        uses: actions/download-artifact@v4
+        uses: actions/download-artifact@v5
         with:
           name: coverage-dgl
           path: coverage.dgl
           merge-multiple: true
       - name: Download coverage from test_pyg
-        uses: actions/download-artifact@v4
+        uses: actions/download-artifact@v5
         with:
           name: coverage-pyg
           path: coverage.pyg
@@ -165,9 +165,9 @@ jobs:
       # For pypi trusted publishing
       id-token: write
     steps:
-      - uses: actions/checkout@v4
+      - uses: actions/checkout@v5
       - name: Set up Python 3.12
-        uses: actions/setup-python@v5
+        uses: actions/setup-python@v6
         with:
           python-version: "3.12"
       - name: Install latest DGL

changes.md

@@ -37,6 +37,17 @@ nav_order: 3
   architectures; QET still deferred (charge head + LAMMPS `atom_style charge`
   wiring).
 
+## 3.0.1
+- PyG charge-training parity for `QET`. `PotentialLightningModule` now accepts `charge_weight` and adds a per-atom
+  charge loss term (`Charge_MAE` / `Charge_RMSE`) on top of energy/force/stress; `Potential.forward` (PyG) takes
+  `total_charge` / `ext_pot` and returns equilibrated charges in the output tuple, mirroring the DGL pipeline.
+- `MGLDataset` (PyG) gains `include_ref_charge` to attach per-atom `q_ref` onto each `Data` object (consumed by
+  `LinearQeq`); `collate_fn_pes` (PyG) gains `include_charge` so per-atom charge labels propagate through batches.
+- Renamed PyG layer classes for cross-backend consistency: `AtomRefPyG` -> `AtomRef`, `NuclearRepulsionPyG` ->
+  `NuclearRepulsion` (matching the DGL counterparts).
+- CI: bumped GitHub Actions to Node 24 versions (`actions/checkout@v5`, `actions/setup-python@v6`,
+  `actions/upload-artifact@v5`, `actions/download-artifact@v5`, `astral-sh/setup-uv@v7`).
+
 ## 3.0.0
 - **PyG `M3GNet` and `QET`.** New PyG implementations of `M3GNet` and `QET` join the existing PyG `TensorNet` and
   `MEGNet`, so all four core architectures now run on the default PyG backend without DGL.