Merge pull request #97 from BoothGroup/pyproject

Update setup configuration for PEP 518
BoothGroup · Jun 20, 2023 · 5627e55 · 5627e55
2 parents ed985e4 + d1324d1
commit 5627e55
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diff --git a/.coveragerc b/.coveragerc
diff --git a/.flake8 b/.flake8
diff --git a/MANIFEST.in b/MANIFEST.in
@@ -1,10 +1,11 @@
 include MANIFEST.in
-include README.md setup.py CHANGELOG LICENSE
+include README.md pyproject.toml setup.py CHANGELOG LICENSE
 
 global-exclude *.py[cod]
 prune vayesta/libs/build
 
 recursive-include vayesta *.dat
+recursive-include vayesta/misc/gmtkn55 *
 include vayesta/libs/*.so
 
 # MacOS dynamic libraries

diff --git a/pyproject.toml b/pyproject.toml
@@ -0,0 +1,114 @@
+[project]
+name = "Vayesta"
+description = "A toolkit for quantum embedding methods"
+keywords = [
+    "embedding",
+    "quantum", "chemistry",
+    "material", "science",
+    "electronic", "structure",
+    "dmet", "rpa"
+]
+authors = [
+    {name="M. Nusspickel", email="vayesta.embedding@gmail.com"},
+    {name="O. J. Backhouse", email="vayesta.embedding@gmail.com"},
+    {name="B. Ibrahim", email="vayesta.embedding@gmail.com"},
+    {name="A. Santana-Bonilla", email="vayesta.embedding@gmail.com"},
+    {name="C. J. C. Scott", email="vayesta.embedding@gmail.com"},
+    {name="A. Khedkar", email="vayesta.embedding@gmail.com"},
+    {name="G. H. Booth", email="vayesta.embedding@gmail.com"},
+]
+license = {file = "LICENSE"}
+readme = "README.md"
+requires-python = ">=3.7"
+classifiers = [
+    "Development Status :: 3 - Alpha",
+    "License :: OSI Approved :: Apache Software License",
+    "Intended Audience :: Science/Research",
+    "Intended Audience :: Developers",
+    "Topic :: Scientific/Engineering",
+    "Topic :: Software Development",
+    "Programming Language :: Python",
+    "Programming Language :: Python :: 3.7",
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: C",
+    "Operating System :: MacOS :: MacOS X",
+    "Operating System :: POSIX :: Linux",
+]
+dependencies = [
+    "numpy>=1.19.0",
+    "scipy>=1.1.0",
+    "h5py>=2.7",
+    "cvxpy>=1.1",
+    "pyscf @ git+https://github.com/pyscf/pyscf@master",
+]
+dynamic = ["version"]
+
+[build-system]
+requires = ["setuptools>=61.0.0"]
+build-backend = "setuptools.build_meta"
+
+[tools.setuptools]
+license-files = ["LICENSE"]
+
+[tools.setuptools.dynamic]
+version = {attr = "vayesta.__version__"}
+
+[project.optional-dependencies]
+dmet = [
+    "cvxpy>=1.1",
+]
+mpi = [
+    "mpi4py>=3.0.0",
+]
+dyson = [
+    "dyson @ git+https://github.com/BoothGroup/dyson@master",
+]
+ebcc = [
+    "ebcc @ git+https://github.com/BoothGroup/ebcc@master",
+]
+dev = [
+    "cvxpy>=1.1",
+    "mpi4py>=3.0.0",
+    "dyson @ git+https://github.com/BoothGroup/dyson@master",
+    "ebcc @ git+https://github.com/BoothGroup/ebcc@master",
+    "pytest",
+    "pytest-cov",
+]
+
+[tool.coverage.run]
+branch = true
+source = ["vayesta"]
+omit = [
+    "*/libs/*",
+    "*/tests/*",
+    "*/tools/*",
+    "*/core/DEL/*",
+]
+
+[tool.coverage.report]
+exclude_lines = [
+    "pragma: no cover",
+    "raise RuntimeError",
+    "raise NotImplementedError",
+    "raise AssertionError",
+    "raise ValueError",
+    "raise AbstractMethodError",
+    "except ImportError",
+    "pass",
+    "if __name__ == .__main__.:",
+    "def __repr__",
+    "def __str__",
+    "log.error",
+    "log.critical",
+]
+
+[tool.pytest.ini_options]
+addopts = "--import-mode=importlib -k 'not veryslow'"
+testpaths = ["vayesta/tests"]
+markers = [
+    "fast",
+    "slow",
+    "veryslow",
+]
diff --git a/pytest.ini b/pytest.ini
diff --git a/setup.cfg b/setup.cfg
diff --git a/setup.py b/setup.py
@@ -11,8 +11,6 @@
 
 setup_src = os.path.dirname(os.path.realpath(__file__))
 
-# TODO: mpi4py as optional extra
-
 
 class CMakeExtension(Extension):
     """Initialise the name of a CMake extension.
@@ -124,83 +122,14 @@ def run_tests(self):
                       [c for c in build.sub_commands if c[0] != 'build_ext'])
 
 
-# Get the version from the __init__.py:
-with open(os.path.join(setup_src, "vayesta", "__init__.py"), "r") as f:
-    for line in f.readlines():
-        if line.startswith("__version__ = "):
-            version = line.strip("__version__ = ")
-            version = version.replace("\'", "")
-            version = version.replace("\"", "")
-
-
 setup(
-    name="Vayesta",
-    version=version,
-    description="A toolkit for quantum embedding methods",
-    url="https://vayesta.github.io",
-    download_url="https://github.com/BoothGroup/Vayesta",
-    keywords=[
-            "embedding",
-            "quantum", "chemistry",
-            "material", "science",
-            "electronic", "structure",
-            "dmet", "rpa",
-    ],
-    author=", ".join([
-            "M. Nusspickel",
-            "O. J. Backhouse",
-            "B. Ibrahim",
-            "A. Santana-Bonilla",
-            "C. J. C. Scott",
-            "A. Khedkar",
-            "G. H. Booth",
-    ]),
-    author_email="vayesta.embedding@gmail.com",
-    license="Apache License 2.0",
-    platforms=[
-            "Linux",
-            "Mac OS-X",
-    ],
-    python_requires=">=3.7",
-    classifiers=[
-            "Development Status :: 3 - Alpha",
-            "License :: OSI Approved :: Apache Software License",
-            "Intended Audience :: Science/Research",
-            "Intended Audience :: Developers",
-            "Topic :: Scientific/Engineering",
-            "Topic :: Software Development",
-            "Programming Language :: Python",
-            "Programming Language :: Python :: 3.7",
-            "Programming Language :: Python :: 3.8",
-            "Programming Language :: Python :: 3.9",
-            "Programming Language :: Python :: 3.10",
-            "Programming Language :: C",
-            "Operating System :: MacOS :: MacOS X",
-            "Operating System :: POSIX :: Linux",
-    ],
     packages=find_packages(exclude=["*examples*"]),
     include_package_data=True,
-    install_requires=[
-            "wheel",
-            "numpy>=1.19.0",
-            "scipy>=1.1.0",
-            "h5py>=2.7",
-            "pyscf @ git+https://github.com/pyscf/pyscf@master",
-    ],
-    extras_require={
-            "dmet": ["cvxpy>=1.1"],
-            "mpi": ["mpi4py>=3.0.0"],
-            "ebcc": ["ebcc @ git+https://github.com/BoothGroup/ebcc@master"],
-    },
     ext_modules=[CMakeExtension("vayesta/libs")],
     cmdclass={
             "build_ext": CMakeBuild,
             "test": DiscoverTests,
             "clean": CleanCommand,
     },
-    tests_require=[
-            "pytest",
-            "pytest-cov",
-    ],
     zip_safe=False,
 )