test on numpy1 and numpy2

.github/workflows/test.yaml

@@ -30,12 +30,13 @@ jobs:
           pre-commit run --all-files
 
   test:
-    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}
+    name: Test on ${{ matrix.os }}, Python ${{ matrix.python-version }}, Numpy ${{ matrix.numpy-version }}
     runs-on: "${{ matrix.os }}"
     strategy:
       matrix:
         os: ["ubuntu-latest", "macos-13", "macos-latest"]  # macos-13 is x86-64, macos-latest is arm64
         python-version: ["3.9", "3.10", "3.11", "3.12"]
+        numpy-version: ['1', '2']
 
     steps:
     - uses: actions/checkout@v4
@@ -53,7 +54,7 @@ jobs:
     - uses: conda-incubator/setup-miniconda@v3
       with:
         python-version: ${{ matrix.python-version }}
-        environment-file: devtools/conda-envs/test_env.yaml
+        environment-file: devtools/conda-envs/test_env_numpy${{ matrix.numpy-version }}.yaml
         activate-environment: test_env
         channel-priority: true
         auto-update-conda: true

devtools/conda-envs/test_env_numpy1.yaml

@@ -0,0 +1,25 @@
+name: test_env
+channels:
+  - conda-forge
+  - defaults
+dependencies:
+  - python
+  - cython
+  - numpy=1
+  - scipy
+  - h5py
+  - pyyaml
+  - pyzmq
+  - matplotlib-base
+  - blessings
+  - ipykernel
+  - mpi4py
+  - tqdm
+  - mdtraj
+  - netCDF4
+  # testing
+  - pytest
+  - pytest-cov
+  - pytest-rerunfailures
+  - pytest-timeout
+  - codecov

devtools/conda-envs/test_env_numpy2.yaml

@@ -0,0 +1,24 @@
+name: test_env
+channels:
+  - conda-forge
+  - defaults
+dependencies:
+  - python
+  - cython
+  - numpy
+  - scipy
+  - h5py
+  - pyyaml
+  - pyzmq
+  - matplotlib-base
+  - blessings
+  - ipykernel
+  - mpi4py
+  - tqdm
+  - mdtraj
+  # testing
+  - pytest
+  - pytest-cov
+  - pytest-rerunfailures
+  - pytest-timeout
+  - codecov