diff --git a/setup.cfg b/setup.cfg index b5e0233..fab3d28 100644 --- a/setup.cfg +++ b/setup.cfg @@ -1,15 +1,6 @@ # Helper file to handle all configs [metdata] -name = MDRestraintsGenerator -description = Enabling the use of restraints in alchemical simulations -long_description = file: README.md -long_description_content_type = 'text/markdown' -author = Irfan Alibay -author_email = irfan.alibay@omsf.io -license = LGPLv3 -license_files = - LICENSE -url = https://github.com/IAlibay/MDRestraintsGenerator/ +license_files = LICENSE classifiers = Development Status :: 4 - Beta Intended Audience :: Science/Research @@ -19,21 +10,6 @@ classifiers = Topic :: Scientific/Engineering :: Bio-Informatics Topic :: Scientific/Engineering :: Chemistry -[options] -zip_safe = False -python_requires = >= 3.8 -install_requires = - MDAnalysis>=1.0.0 - numpy - scipy<1.8 - matplotlib -include_package_data = True -packages = find: - -[options.package_data] -* = *.md -MDRestraintsGenerator = "./MDRestraintsGenerator/data/*" - [options.extras_require] test = pytest diff --git a/setup.py b/setup.py index eb71963..11ef966 100644 --- a/setup.py +++ b/setup.py @@ -2,12 +2,31 @@ MDRestraintsGenerator A framework for generating restraints for MD simulations """ -from setuptools import setup +from setuptools import setup, find_packages import versioneer +with open('README.md', 'r') as handle: + long_description = handle.read() setup( # Self-descriptive entries which should always be present version=versioneer.get_version(), cmdclass=versioneer.get_cmdclass(), + name='MDRestraintsGenerator', + author='Irfan Alibay', + author_email='irfan.alibay@bioch.ox.ac.uk', + description='Enabling the use of restraints in alchemical simulations', + long_description=long_description, + long_description_content_type='text/markdown', + license='LGPLv3', + url='https://github.com/IAlibay/MDRestraintsGenerator/', + packages=find_packages(), + include_package_data=True, + python_requires='>=3.8', + install_requires=[ + 'MDAnalysis>1.0.0', + 'numpy', + 'scipy<1.8', + 'matplotlib', + ], )