pyproject.toml, MANIFEST

Author: Tieqiong

MANIFEST.in

@@ -1,16 +1,14 @@
-recursive-include src *
-include AUTHORS.txt LICENSE*.txt README.rst
-recursive-exclude src *.pyc
-global-exclude .gitattributes .gitignore .gitarchive.cfg
-global-exclude .DS_Store
+include AUTHORS.rst
+include LICENSE
+include README.rst
+include requirements.txt
 
-# Avoid user content in setup.cfg to make distribution reproducible.
-exclude setup.cfg
+recursive-exclude * __pycache__
+recursive-exclude * *.py[co]
 
-# Exclude git-tracked files spuriously added by setuptools_scm
-exclude .codecov.yml
-exclude .coveragerc
-exclude .travis*
-prune conda-recipe
-prune devutils
-prune doc
+recursive-include docs *.rst conf.py Makefile make.bat
+
+include diffpy.srfit/version.py
+
+# If including data files in the package, add them like:
+# include path/to/data_file

pyproject.toml

@@ -0,0 +1,72 @@
+[build-system]
+requires = ["setuptools>=62.0", "setuptools-git-versioning<2"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "diffpy.srfit"
+dynamic=['version']
+authors = [
+  { name="Simon J.L. Billinge group", email="[email protected]" },
+]
+maintainers = [
+  { name="Simon J.L. Billinge group", email="[email protected]" },
+]
+description = "SrFit - Structure refinement from diffraction data"
+keywords = ['diffpy', 'optimization', 'constraints', 'restraints', 'structure refinement', 'complex modeling']
+readme = "README.rst"
+requires-python = ">=3.10"
+classifiers = [
+        'Development Status :: 5 - Production/Stable',
+        'Environment :: Console',
+        'Intended Audience :: Developers',
+        'Intended Audience :: Science/Research',
+        'License :: OSI Approved :: BSD License',
+        'Operating System :: MacOS :: MacOS X',
+        'Operating System :: Microsoft :: Windows',
+        'Operating System :: POSIX',
+        'Operating System :: Unix',
+        'Programming Language :: Python :: 3.10',
+        'Programming Language :: Python :: 3.11',
+        'Programming Language :: Python :: 3.12',
+        'Topic :: Scientific/Engineering :: Physics',
+        'Topic :: Scientific/Engineering :: Chemistry',
+]
+
+[project.urls]
+Homepage = "https://github.com/diffpy/diffpy.srfit/"
+Issues = "https://github.com/diffpy/diffpy.srfit/issues/"
+
+[tool.setuptools-git-versioning]
+enabled = true
+template = "{tag}"
+dev_template = "{tag}"
+dirty_template = "{tag}"
+
+[tool.setuptools.packages.find]
+where = ["src"]  # list of folders that contain the packages (["."] by default)
+include = ["*"]  # package names should match these glob patterns (["*"] by default)
+exclude = ["diffpy.srfit.tests*"]  # exclude packages matching these glob patterns (empty by default)
+namespaces = false  # to disable scanning PEP 420 namespaces (true by default)
+
+[tool.black]
+line-length = 115
+include = '\.pyi?$'
+exclude = '''
+/(
+    \.git
+  | \.hg
+  | \.mypy_cache
+  | \.tox
+  | \.venv
+  | \.rst
+  | \.txt
+  | _build
+  | buck-out
+  | build
+  | dist
+
+  # The following are specific to Black, you probably don't want those.
+  | blib2to3
+  | tests/data
+)/
+'''