add pyproject.toml

diffpy/srmise/modelparts.py

@@ -172,7 +172,7 @@ def fit(
                 y,
                 r,
                 (y - self.value(r, range=range)) - 1.1 * (max(y) - min(y)),
-                *[i for sublist in [[r, p.value(r, range=range)] for p in self] for i in sublist]
+                *[i for sublist in [[r, p.value(r, range=range)] for p in self] for i in sublist],
             )
             plt.draw()
 

pyproject.toml

@@ -1,3 +1,55 @@
+[build-system]
+requires = ["setuptools>=62.0", "setuptools-git-versioning<2"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "diffpy.srmise"
+dynamic=['version']
+authors = [
+  { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" },
+]
+maintainers = [
+  { name="Simon J.L. Billinge group", email="simon.billinge@gmail.com" },
+]
+description = "Peak extraction and peak fitting tool for atomic pair distribution functions."
+keywords = ['peak extraction fitting PDF AIC multimodeling']
+readme = "README.rst"
+requires-python = ">=3.10"
+classifiers = [
+        'Development Status :: 3 - Alpha',
+        'Environment :: Console',
+        'Intended Audience :: Developers',
+        'Intended Audience :: Science/Research',
+        'Intended Audience :: Education',
+        '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',
+        'Topic :: Software Development :: Libraries',
+]
+
+[project.urls]
+Homepage = "https://github.com/diffpy/diffpy.srmise/"
+Issues = "https://github.com/diffpy/diffpy.srmise/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.srmise.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?$'
@@ -8,6 +60,8 @@ exclude = '''
   | \.mypy_cache
   | \.tox
   | \.venv
+  | \.rst
+  | \.txt
   | _build
   | buck-out
   | build