Add configuration for building wheels

.github/workflows/build-wheels.yml

@@ -0,0 +1,69 @@
+name: Build for macos, manylinux and windows. Publish to pypi if a release.
+on: [pull_request, push]
+
+env:
+
+  CIBW_BUILD_VERBOSITY: 3
+  CIBW_BUILD: 'cp37-* cp38-* cp39-* cp310-*'
+  CIBW_SKIP: '*-manylinux_i686 *-musllinux_* *-win32'
+  CIBW_BEFORE_BUILD: pip install cython
+  CIBW_TEST_REQUIRES: pytest numpy scipy
+  CIBW_TEST_COMMAND: pytest -s -v {project}/tests
+
+jobs:
+  build_wheels:
+    name: Build wheels on ${{ matrix.os }}
+
+    if: github.event_name == 'push' || github.event.pull_request.head.repo.full_name != github.repository
+
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        os: [ubuntu-20.04, macos-latest, windows-latest]
+
+    steps:
+
+      - uses: actions/checkout@v2
+
+      - name: Build wheels
+        uses: pypa/cibuildwheel@v2.3.1
+
+      - uses: actions/upload-artifact@v2
+        with:
+          path: ./wheelhouse/*.whl
+
+  build_sdist:
+    name: Build source distribution
+    runs-on: ubuntu-latest
+    steps:
+      - uses: actions/checkout@v2
+
+      - name: Build sdist
+        run: |
+          pip install cython
+          python setup.py sdist
+
+      - uses: actions/upload-artifact@v2
+        with:
+          path: dist/*.tar.gz
+
+  upload_pypi:
+    needs: [build_wheels, build_sdist]
+    runs-on: ubuntu-latest
+    # upload to PyPI on every tag starting with 'v'
+    if: github.event_name == 'push' && startsWith(github.ref, 'refs/tags/v')
+
+    steps:
+      - uses: actions/download-artifact@v2
+        with:
+          name: artifact
+          path: dist
+
+      - name: Display structure of downloaded files
+        run: ls -R
+        working-directory: dist
+
+      - uses: pypa/gh-action-pypi-publish@v1.4.2
+        with:
+          user: __token__
+          password: ${{ secrets.pypi_password }}

.github/workflows/run-tests.yml

@@ -0,0 +1,24 @@
+name: Run tests
+on: [pull_request, push]
+
+jobs:
+  build:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        python-version: ['3.7', '3.8', '3.9', '3.10']
+
+    steps:
+        - uses: actions/checkout@v1
+        - name: Set up Python ${{ matrix.python-version }}
+          uses: actions/setup-python@v2
+          with:
+            python-version: ${{ matrix.python-version }}
+
+        - name: Install dependencies
+          run: |
+            python -m pip install --upgrade pip
+            python -m pip install tox tox-gh-actions cython
+
+        - name: Test with tox
+          run: tox

.gitignore

@@ -3,6 +3,7 @@ src/libvoro++.a
 *.o
 *.so
 *.pyc
+.eggs
 tess/_voro.cpp
 examples/walls/torus
 examples/walls/tetrahedron
@@ -37,3 +38,4 @@ __pycache__
 /docs/.build
 /docs/.templates
 /docs/.static
+.tox/

MANIFEST.in

@@ -1,4 +1,4 @@
 include README.rst
 include LICENSE
 recursive-include src *.cc *.hh
-include tess/_voro.pyx
+include tess/_voro.pyx tess/_voro.cpp

setup.py

@@ -22,62 +22,37 @@
 made with packings of spherical particles in mind, possibly with variable sizes.
 
 """
+import importlib
+from setuptools import setup, Extension
+from setuptools.command.sdist import sdist
 
-from setuptools import setup
-from distutils.extension import Extension
-from distutils.command.sdist import sdist as _sdist
 
-try:
-    from Cython.Build import cythonize
-except ImportError:
-    cythonize = None
-
-extension_version = "0.3.1"
-
-if cythonize is not None:
-    print("Building with Cython.")
-    ext = cythonize(
-        [
-            Extension(
-                "tess._voro",
-                sources=["tess/_voro.pyx", "src/voro++.cc"],
-                include_dirs=["src"],
-                language="c++",
-            )
-        ]
-    )
-else:
-    print("Cython not found, using prebuilt file.")
-    ext = [
-        Extension(
+# setuptools transparently fallback to using the cpp file if cython is not available. See:
+# https://setuptools.pypa.io/en/latest/userguide/distribution.html#distributing-extensions-compiled-with-cython
+extension = Extension(
             "tess._voro",
-            sources=["tess/_voro.cpp", "src/voro++.cc"],
+            sources=["tess/_voro.pyx", "src/voro++.cc"],
             include_dirs=["src"],
             language="c++",
-        )
-    ]
+)
 
 
-class sdist(_sdist):
+class cython_sdist(sdist):
     # Set sdist to make the .cpp file
     # from http://stackoverflow.com/a/18418524/4190270
 
     def run(self):
         # this is already imported, but the import might have failed.
         # If so, raise an ImportError now.
         from Cython.Build import cythonize
-
         # Make sure the compiled Cython files in the distribution are up-to-date
         cythonize(["tess/_voro.pyx"])
-        _sdist.run(self)
-
+        sdist.run(self)
 
-cmdclass = dict(sdist=sdist)
 
 # create the extension and add it to the python distribution
 setup(
     name="tess",
-    version=extension_version,
     author="Wendell Smith",
     author_email="wackywendell@gmail.com",
     description=("A module for calculating and analyzing Voronoi tessellations"),
@@ -96,6 +71,11 @@ def run(self):
     ],
     packages=["tess"],
     package_dir={"tess": "tess"},
-    ext_modules=ext,
-    cmdclass=cmdclass,
+    cmdclass={'sdist': cython_sdist},
+    ext_modules=[extension],
+    use_scm_version=True,
+    setup_requires=["setuptools>=40.9.0", "wheel", "setuptools_scm"],
+    extras_require={
+        'tests': ["numpy", "scipy", "sphinx", "sphinx_rtd_theme"],
+    },
 )

tess/tests.py → tests/test_tess.py

@@ -1,4 +1,4 @@
-from . import Container
+from tess import Container
 from unittest import TestCase
 
 from math import sqrt
@@ -10,6 +10,39 @@
     scipy = None
 
 
+def test_cell_methods():
+    """Simple checks for the Cell method bindings
+    """
+    cell_positions = [[1., 1., 1.], [2., 2., 2.]]
+    cell_radii = [0.2, 0.1]
+
+    cells = Container(
+        cell_positions, radii=cell_radii, limits=(3,3,3), periodic=False
+    )
+
+    for i, cell in enumerate(cells):
+
+        assert cell.id == i
+        assert np.allclose(cell.pos, cell_positions[i])
+        assert np.isclose(cell.radius, cell_radii[i])
+        assert cell.volume() > 0.0
+        assert cell.max_radius_squared() > 0.0
+        assert cell.total_edge_distance() > 0.0
+        assert cell.surface_area() > 0.0
+        assert cell.number_of_faces() > 0
+        assert cell.number_of_edges() > 0
+        assert len(cell.centroid()) == 3
+        assert len(cell.vertex_orders()) > 0
+        assert len(cell.vertices()) > 0
+        assert len(cell.face_areas()) > 0
+        assert len(cell.face_freq_table()) > 0
+        assert len(cell.face_vertices()) > 0
+        assert len(cell.face_perimeters()) > 0
+        assert len(cell.normals()) > 0
+        assert len(cell.neighbors()) > 0
+        assert str(cell) == repr(cell) == f"<Cell {i}>"
+
+
 class LatticeTest:
     """A basic test for testing a lattice. The basic constants below need to be overwritten,
     as well as the setUp() function."""

tox.ini

@@ -0,0 +1,23 @@
+[tox]
+envlist =
+    py{37,38,39,310}
+
+[gh-actions]
+python =
+    3.7: py37
+    3.8: py38
+    3.9: py39
+    3.10: py310
+
+[testenv]
+deps =
+    pytest
+extras = tests
+changedir = docs
+commands =
+    pytest --doctest-modules {envsitepackagesdir}/tess
+    pytest {toxinidir}/tests/ {posargs}
+    make doctest
+whitelist_externals =
+    cd
+    make