change setup to include pyproject.toml file (#97)

* change setup to include pyproject.toml file

* update github actions to use python -m build

* add build dependency intallation

* get versioneer with pyproject.toml support

.github/workflows/build.yml

@@ -18,7 +18,7 @@ jobs:
 
     - name: Install dependencies
       run: >-
-        python -m pip install --user --upgrade setuptools wheel
+        python -m pip install --user --upgrade setuptools wheel build
     - name: Build
       run: >-
-        python setup.py sdist bdist_wheel
+        python -m build

.github/workflows/deploy.yml

@@ -27,10 +27,10 @@ jobs:
 
     - name: Install dependencies
       run: >-
-        python -m pip install --user --upgrade setuptools wheel
+        python -m pip install --user --upgrade setuptools wheel build
     - name: Build
       run: >-
-        python setup.py sdist bdist_wheel
+        python -m build
     - name: Publish distribution 📦 to PyPI
       if: startsWith(github.event.ref, 'refs/tags') || github.event_name == 'release'
       uses: pypa/gh-action-pypi-publish@release/v1

pyproject.toml

@@ -0,0 +1,40 @@
+[build-system]
+requires=["setuptools>=64", "versioneer[toml]"]
+build-backend="setuptools.build_meta"
+
+[project]
+name="hippynn"
+dynamic=["version"]
+authors=[{name="Nicholas Lubbers et al",email="hippynn@lanl.gov"}]
+description="The hippynn python package - a modular library for atomistic machine learning with pytorch"
+requires-python=">=3.9"
+license={text="BSD 3-Clause License"}
+classifiers=[
+    "Development Status :: 3 - Alpha",
+    "Intended Audience :: Science/Research",
+    "Programming Language :: Python :: 3",
+    "Topic :: Scientific/Engineering :: Physics",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Topic :: Software Development :: Libraries",
+]
+readme="README.rst"
+dependencies=[
+    "numpy",
+    "torch",
+]
+
+[project.optional-dependencies]
+docs=[
+    "sphinx",
+    "sphinx_rtd_theme",
+    "ase",
+]
+full=[
+    "ase",
+    "numba",
+    "matplotlib",
+    "tqdm",
+    "graphviz",
+    "h5py",
+    "lightning",
+]

setup.py

@@ -1,47 +1,8 @@
 import setuptools
 import versioneer
 
-with open("README.rst", "r") as fh:
-    long_description = fh.read()
-
-doc_requirements = [
-    "sphinx",
-    "sphinx_rtd_theme",
-    "ase",
-]
-
-full_requirements = [
-    "ase",
-    "numba",
-    "matplotlib",
-    "tqdm",
-    "graphviz",
-    "h5py",
-    "lightning",
-]
-
 setuptools.setup(
-    name="hippynn",
     version=versioneer.get_version(),
-    author="Nicholas Lubbers et al",
-    author_email="hippynn@lanl.gov",
-    python_requires=">=3.9",
-    install_requires=[
-        "numpy",
-        "torch",
-    ],
-    extras_require={"docs": doc_requirements, "full": full_requirements},
-    license="BSD 3-Clause License",
-    classifiers=[
-        "Development Status :: 3 - Alpha",
-        "Intended Audience :: Science/Research",
-        "Programming Language :: Python :: 3",
-        "Topic :: Scientific/Engineering :: Physics",
-        "Topic :: Scientific/Engineering :: Chemistry",
-        "Topic :: Software Development :: Libraries",
-    ],
-    description="The hippynn python package - a modular library for atomistic machine learning with pytorch",
-    long_description=long_description,
     packages=setuptools.find_packages(),
     cmdclass=versioneer.get_cmdclass(),
-)
+)