Migrate nearly all project metadata to pyproject.toml

.gitignore

@@ -4,8 +4,8 @@ build/
 __pycache__/
 chilife.egg-info/
 .ipynb_checkpoints
-chilife/data/rotamer_libraries/user_rotlibs/convert_drotlibs.py
-chilife/data/rotamer_libraries/user_rotlibs/convert_rotlibs.py
+src/chilife/data/rotamer_libraries/user_rotlibs/convert_drotlibs.py
+src/chilife/data/rotamer_libraries/user_rotlibs/convert_rotlibs.py
 examples/**/*_rotlib.npz
 docs/build
 docs/make.bat

README.md

@@ -37,7 +37,7 @@ protein model to retain the native amino acid.
 ```python
 import numpy as np
 import matplotlib.pyplot as plt
-import chilife as xl
+from src import chilife as xl
 
 # Download protein structure from PDB
 MBP = xl.fetch('1omp', save=True)

pyproject.toml

@@ -1,12 +1,13 @@
 [project]
 name = "chilife"
 description = 'A package for modeling non-canonical amino acid side chain ensembles.'
+readme = 'README.md'
 license= {name = 'GNU GPLv3', file = 'LICENSE'}
 authors=[{name = 'Maxx Tessmer', email='[email protected]'},
          {name = 'Stefan Stoll', email='[email protected]'}]
 keywords=['Spin-label', 'EPR', 'DEER', 'PELDOR', 'Side-chain']
-dynamic = ["version", "readme"]
-requires-python = ">= 3.8,<=3.11"
+dynamic = ["version"]
+requires-python = ">= 3.8,<3.12"
 dependencies = ['numpy>=1.23.0',
                 'scipy>=1.6.3',
                 'matplotlib>=3.3.4',
@@ -16,7 +17,6 @@ dependencies = ['numpy>=1.23.0',
                 'pytest>=6.2.2',
                 'memoization>=0.3.1',
                 'argparse>=1.4.0',
-                'setuptools>=53.0.0',
                 'igraph>=0.11.2',
                 'rtoml>=0.9.0']
 
@@ -28,7 +28,14 @@ classifiers=['License :: OSI Approved :: GNU General Public License v3 (GPLv3)',
 
 [project.urls]
 homepage = 'https://github.com/StollLab/chiLife'
-documentation = "stolllab.github.io/chiLife/"
+documentation = "https://stolllab.github.io/chiLife/"
+
+[tool.setuptools]
+script-files = ['scripts/update_rotlib.py', 'scripts/oldProteinIC.py']
+
+[tool.setuptools.package-data]
+chilife = ['data/*', 'data/*/*', 'data/*/*/*']
+
 
 [tool.setuptools.dynamic]
 version = {attr = "chilife.__version__"}

setup.py

@@ -11,7 +11,7 @@ def install_style():
     import matplotlib as mpl
     mpl_stylelib_path = Path(mpl.get_configdir()) / 'stylelib'
     mpl_stylelib_path.mkdir(parents=True, exist_ok=True)
-    style_files = Path("chilife/data/mplstyles/").glob("*.mplstyle")
+    style_files = Path("src/chilife/data/mplstyles/").glob("*.mplstyle")
     for style_file in style_files:
         shutil.copy(style_file, mpl_stylelib_path)
 
@@ -21,13 +21,5 @@ def __init__(self, *args, **kwargs):
         super().__init__(*args, **kwargs)
         install_style()
 
-setup(
-    name='chilife',
-    packages=['chilife'],
-    package_data={'chilife': ['data/*', 'data/*/*', 'data/*/*/*']},
-    scripts=['scripts/update_rotlib.py', 'scripts/oldProteinIC.py'],
-    project_urls = {'Source': 'https://github.com/StollLab/chiLife'},
-    long_description=readme,
-    long_description_content_type='text/markdown',
-    cmdclass={'install': PostInstall})
+setup(cmdclass={'install': PostInstall})