migrate from setup.py to pyproject.toml

.github/workflows/tests.yml

@@ -15,6 +15,7 @@ jobs:
           #- Windows
           #- MacOs
         py_version:
+          - "3.11"
           - "3.10"
           - "3.9"
           - "3.8"

pyproject.toml

@@ -0,0 +1,64 @@
+[build-system]
+requires = [
+    "setuptools>=61.2",
+    "cython~=0.29",
+    "numpy~=1.21",
+]
+build-backend = "setuptools.build_meta"
+
+[tool.setuptools.dynamic]
+version = {attr = "fplore.__version__"}
+
+[project]
+name = "fplore"
+description = "FPLO run evaluation"
+requires-python = ">=3.8, <4"
+keywords = ["dft", "fplo", "physics", "chemistry"]
+license = {text = "GPLv3"}
+urls = {Homepage = "https://github.com/mueslo/fplore"}
+classifiers = [
+    "Operating System :: OS Independent",
+    "Programming Language :: Python",
+    "Programming Language :: Python :: 3",
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
+    "Intended Audience :: Science/Research",
+    "Topic :: Scientific/Engineering :: Physics",
+    "Topic :: Scientific/Engineering :: Chemistry",
+]
+dependencies = [
+    "numpy~=1.21",
+    "scipy~=1.7",
+    "pymatgen~=2022.5.19",
+    "orderedattrdict~=1.5",
+    "logbook~=1.5",
+    "pyparsing~=2.4",
+    "progressbar2~=3.38",
+    "matplotlib~=3.4",
+    "Pint~=0.17",
+]
+dynamic = ["version"]
+
+[project.readme]
+file = "README.md"
+content-type = "text/markdown"
+
+[project.optional-dependencies]
+tests = [
+    "tox",
+]
+docs = [
+    "sphinx~=4.5",
+    "sphinx-gallery~=0.10",
+    "Pillow",
+]
+
+[tool.setuptools]
+include-package-data = false
+
+[tool.setuptools.packages.find]
+exclude = ["contrib", "docs", "tests"]
+namespaces = false

setup.py

@@ -1,68 +1,9 @@
 # -*- coding: utf-8 -*-
-from setuptools import setup, find_packages, Extension
-import codecs
-import re
-from os import path
-
-here = path.abspath(path.dirname(__file__))
-
-
-def read(*parts):
-    with codecs.open(path.join(here, *parts), 'r') as fp:
-        return fp.read()
-
-
-def find_version(*file_paths):
-    version_file = read(*file_paths)
-    version_match = re.search(r"^__version__ = ['\"]([^'\"]*)['\"]",
-                              version_file, re.M)
-    if version_match:
-        return version_match.group(1)
-    raise RuntimeError("Unable to find version string.")
+from setuptools import setup, Extension
 
 
 setup(
-    name='fplore',
-    version=find_version("fplore", "__init__.py"),
-    description="FPLO run evaluation",
-    long_description=open('README.md', 'r').read(),
-    long_description_content_type='text/markdown',
-    license='GPLv3',
-    url='https://github.com/mueslo/fplore',
-    ext_modules=[Extension('fplore.fast_util', sources=['fplore/fast_util.pyx']),],
-    packages=find_packages(exclude=['contrib', 'docs', 'tests']),
-    install_requires=[
-        "numpy~=1.21",
-        "scipy~=1.7",
-        "pymatgen~=2022.5.19",
-        "orderedattrdict~=1.5",
-        "logbook~=1.5",
-        "pyparsing~=2.4",
-        "progressbar2~=3.38",
-        "matplotlib~=3.4",
-        "Pint~=0.17",
-    ],
-    python_requires=">=3.8, <4",  # see also docs, test, ci config
-    extras_require={
-        'tests': ['tox'],
-        'docs': [
-            'sphinx~=4.5',
-            'sphinx-gallery~=0.10',
-            'Pillow',
-        ],
-    },
-    setup_requires=['cython'],
-    classifiers=[
-        "Operating System :: OS Independent",
-        "Programming Language :: Python",
-        "Programming Language :: Python :: 3",
-        "Programming Language :: Python :: 3.8",
-        "Programming Language :: Python :: 3.9",
-        "Programming Language :: Python :: 3.10",
-        "Programming Language :: Python :: 3.11",
-        "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
-        "Intended Audience :: Science/Research",
-        "Topic :: Scientific/Engineering :: Physics",
-        "Topic :: Scientific/Engineering :: Chemistry",
+    ext_modules=[
+        Extension('fplore.fast_util', sources=['fplore/fast_util.pyx']),
     ],
 )