Add LAMMPS testing

.github/workflows/test.yml

@@ -35,10 +35,49 @@ jobs:
           pip install .
       - name: Test
         run: |
-          python -m pytest
+          python -m pytest -m "not lammps"
       - name: Install optional dependencies
         run: |
           pip install -r tests/requirements-optin.txt
       - name: Test (optin)
         run: |
-          python -m pytest
+          python -m pytest -m "not lammps"
+  test-lammps:
+    name: unit test lammps [python-${{ matrix.python-version }}, lammps-${{ matrix.lammps-version }}]
+    needs: test
+    runs-on: ubuntu-latest
+    defaults:
+      run:
+        shell: bash -el {0}
+    strategy:
+      fail-fast: false
+      matrix:
+        python-version: ["3.9", "3.10", "3.11", "3.12", "3.13"]
+        lammps-version: ["2023.08.02", "2024.08.29"]
+        exclude:
+          - python-version: "3.12"
+            lammps-version: "2023.08.02"
+          - python-version: "3.13"
+            lammps-version: "2023.08.02"
+          - python-version: "3.13"
+            lammps-version: "2024.08.29"
+    steps:
+      - name: Checkout code
+        uses: actions/checkout@v4
+      - name: Setup Python ${{ matrix.python-version }}
+        uses: conda-incubator/setup-miniconda@v3
+        with:
+          channels: conda-forge,defaults
+          channel-priority: strict
+          python-version: ${{ matrix.python-version }}
+      - name: Install LAMMPS
+        run: |
+          conda install "lammps=${{ matrix.lammps-version }}"
+      - name: Install
+        run: |
+          python -m pip install pip --upgrade pip
+          pip install -r tests/requirements.txt -r tests/requirements-optin.txt
+          pip install .
+      - name: Test
+        run: |
+          python -m pytest -m lammps

pyproject.toml

@@ -11,3 +11,6 @@ target-version = ["py39"]
 
 [tool.isort]
 profile = "black"
+
+[tool.pytest.ini_options]
+markers = ["lammps"]

tests/conftest.py

@@ -6,12 +6,12 @@
 
 @pytest.fixture
 def orthorhombic():
-    return lammpsio.Box([-5.0, -10.0, 0.0], [1.0, 10.0, 8.0])
+    return lammpsio.Box([-5.0, -10.0, -1.0], [2.0, 10.0, 8.0])
 
 
 @pytest.fixture
 def triclinic():
-    return lammpsio.Box([-5.0, -10.0, 0.0], [1.0, 10.0, 8.0], [1.0, -2.0, 0.5])
+    return lammpsio.Box([-5.0, -10.0, -1.0], [2.0, 10.0, 8.0], [2, -2.0, 0.5])
 
 
 @pytest.fixture(params=[lf("orthorhombic"), lf("triclinic")])

tests/test_box.py

@@ -4,8 +4,8 @@
 
 def test_orthorhombic(orthorhombic):
     box = orthorhombic
-    assert numpy.allclose(box.low, [-5, -10, 0])
-    assert numpy.allclose(box.high, [1, 10, 8])
+    assert numpy.allclose(box.low, [-5, -10, -1])
+    assert numpy.allclose(box.high, [2, 10, 8])
     assert box.tilt is None
 
     box.low = [0, 0, 0]
@@ -21,9 +21,9 @@ def test_orthorhombic(orthorhombic):
 
 def test_triclinic(triclinic):
     box = triclinic
-    assert numpy.allclose(box.low, [-5, -10, 0])
-    assert numpy.allclose(box.high, [1, 10, 8])
-    assert numpy.allclose(box.tilt, [1.0, -2.0, 0.5])
+    assert numpy.allclose(box.low, [-5, -10, -1])
+    assert numpy.allclose(box.high, [2, 10, 8])
+    assert numpy.allclose(box.tilt, [2.0, -2.0, 0.5])
 
     box.low = [0, 0, 0]
     assert numpy.allclose(box.low, [0, 0, 0])