pin numpy to <2

.github/workflows/benchmark.yml

@@ -1,11 +1,11 @@
-name: Python package
+name: Benchmark
 
 on:
   - push
   - pull_request
 
 jobs:
-  build:
+  benchmark:
     runs-on: ubuntu-latest
     steps:
     - uses: actions/checkout@v4
@@ -15,7 +15,7 @@ jobs:
         python-version: 3.12
     - run: curl -LsSf https://astral.sh/uv/install.sh | sh
     - name: Install dependencies
-      run: uv pip install --system .[amber,ase,pymatgen,benchmark] rdkit openbabel-wheel
+      run: uv pip install --system .[test,amber,ase,pymatgen,benchmark] rdkit openbabel-wheel
     - name: Run benchmarks
       uses: CodSpeedHQ/action@v2
       with:

.github/workflows/test.yml

@@ -20,7 +20,7 @@ jobs:
         python-version: ${{ matrix.python-version }}
     - run: curl -LsSf https://astral.sh/uv/install.sh | sh
     - name: Install dependencies
-      run: uv pip install --system .[amber,ase,pymatgen] coverage ./tests/plugin rdkit openbabel-wheel
+      run: uv pip install --system .[test,amber,ase,pymatgen] coverage ./tests/plugin rdkit openbabel-wheel
     - name: Test
       run: cd tests && coverage run --source=../dpdata -m unittest && cd .. && coverage combine tests/.coverage && coverage report
     - name: Run codecov

pyproject.toml

@@ -41,6 +41,11 @@ repository = "https://github.com/deepmodeling/dpdata"
 dpdata = "dpdata.cli:dpdata_cli"
 
 [project.optional-dependencies]
+test = [
+    # https://github.com/materialsproject/pymatgen/issues/3882
+    # https://github.com/kuelumbus/rdkit-pypi/issues/102
+    "numpy<2",
+]
 ase = ['ase']
 amber = [
     'parmed; python_version >= "3.8"',