Merge pull request #40 from chrisjonesBSU/update-setup

Replace `setup.py` with `pyproject.toml`

Author: chrisjonesBSU

.github/workflows/CI.yaml

@@ -37,7 +37,7 @@ jobs:
             python=${{ matrix.python-version }}
 
       - name: Install Package
-        run: python -m pip install -e .
+        run: python -m build && pip install dist/*.whl
 
       - name: Test (OS -> ${{ matrix.os }} / Python -> ${{ matrix.python-version }})
         run: python -m pytest -v --cov=msibi --cov-report=xml --cov-append --cov-config=setup.cfg --color yes --pyargs msibi 
@@ -74,7 +74,7 @@ jobs:
             python=${{ matrix.python-version }}
 
       - name: Install Package
-        run: python -m pip install -e .
+        run: python -m build && pip install dist/*.whl
 
       - name: Test (OS -> ${{ matrix.os }} / Python -> ${{ matrix.python-version }})
         run: python -m pytest -v --color yes --pyargs msibi 

environment-dev.yml

@@ -13,3 +13,5 @@ dependencies:
 - pytest
 - pytest-cov
 - pre-commit
+- pip:
+    - build

pyproject.toml

@@ -0,0 +1,44 @@
+[build-system]
+requires = ["setuptools>=61.2"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "msibi"
+version = "0.1.0"
+description = "Deriving coarse-grain potentials from multiple target state points."
+readme = "README.md"
+authors = [
+  {name = "Tim Moore", email = "mtimc@umich.edu"},
+  {name = "Christopher Klein", email = "christoph.klein@vanderbilt.edu"},
+]
+maintainers = [
+  {name = "Chris Jones", email = "c.jones_1@hw.ac.uk"},
+  {name = "Nicholas Craven", email = "nicholas.c.craven@vanderbilt.edu"},
+]
+license= {text = "MIT"}
+classifiers=[
+    "Intended Audience :: Science/Research",
+    "Intended Audience :: Developers",
+    "License :: OSI Approved :: MIT License",
+    "Natural Language :: English",
+    "Programming Language :: Python",
+    "Programming Language :: Python :: 3",
+    "Topic :: Scientific/Engineering :: Chemistry",
+    "Operating System :: Microsoft :: Windows",
+    "Operating System :: POSIX",
+    "Operating System :: Unix",
+    "Operating System :: MacOS",
+]
+urls = {Homepage = "https://github.com/mosdef-hub/msibi"}
+requires-python = ">=3.10"
+
+[tool.setuptools]
+zip-safe = false
+include-package-data = true
+license-files = ["LICENSE"]
+
+[tool.setuptools.packages]
+find = {namespaces = false}
+
+[tool.setuptools.package-data]
+msibi = ['"utils/**"']

setup.cfg

@@ -0,0 +1,27 @@
+[bumpversion]
+current_version = 0.1.0
+commit = True
+tag = True
+message = Bump to version {new_version}
+tag_name = {new_version}
+
+[coverage:run]
+omit = 
+	msibi/tests/*
+
+[coverage:report]
+exclude_lines = 
+	pragma: no cover
+	
+	if 0:
+	if __name__ == .__main__.:
+	def __repr__
+	except ImportError
+omit = 
+	msibi/tests/*
+
+[bumpversion:file:msibi/__version__.py]
+
+[bumpversion:file:pyproject.toml]
+
+#[bumpversion:file:docs/conf.py]