update from main branch

setup.py

@@ -0,0 +1,65 @@
+import re
+from os.path import join
+from distutils.core import setup
+from setuptools import find_packages
+
+
+def read(fname):
+    with open(fname) as fp:
+        content = fp.read()
+    return content
+
+
+def get_version():
+    VERSIONFILE = join('ufjc', '__init__.py')
+    with open(VERSIONFILE, 'rt') as f:
+        lines = f.readlines()
+    vgx = '^__version__ = \"[0-9+.0-9+.0-9+]*[a-zA-Z0-9]*\"'
+    for line in lines:
+        mo = re.search(vgx, line, re.M)
+        if mo:
+            return mo.group().split('"')[1]
+    raise RuntimeError('Unable to find version in %s.' % (VERSIONFILE,))
+
+
+setup(
+    name='ufjc',
+    version=get_version(),
+    package_dir={'ufjc': 'ufjc'},
+    packages=find_packages(),
+    description='The Python package for the uFJC single-chain model.',
+    long_description=read("README.rst"),
+    author='Michael R. Buche, Scott J. Grutzik',
+    author_email='mrbuche@sandia.gov, sjgrutz@sandia.gov',
+    url='https://sandialabs.github.io/uFJC',
+    license='BSD-3-Clause',
+    keywords=['ufjc', 'polymers', 'statistical mechanics', 'thermodynamics'],
+    install_requires=['numpy', 'pycodestyle', 'scipy'],
+    extras_require={
+      'docs': ['matplotlib', 'sphinx', 'sphinx-copybutton',
+               'sphinx-rtd-theme', 'sphinxcontrib-bibtex'],
+      'plotting': ['matplotlib'],
+      'testing': ['matplotlib', 'pytest', 'pytest-cov'],
+      'all': ['matplotlib', 'pytest', 'pytest-cov',
+              'sphinx', 'sphinx-copybutton',
+              'sphinx-rtd-theme', 'sphinxcontrib-bibtex']
+    },
+    classifiers=[
+        'License :: OSI Approved :: BSD License',
+        'Development Status :: 5 - Production/Stable',
+        'Intended Audience :: Science/Research',
+        'Topic :: Scientific/Engineering',
+        'Programming Language :: Python :: 3.5',
+        'Programming Language :: Python :: 3.6',
+        'Programming Language :: Python :: 3.7',
+        'Programming Language :: Python :: 3.8',
+        'Programming Language :: Python :: 3.9',
+        'Programming Language :: Python :: 3.10',
+    ],
+    project_urls={
+      'Anaconda': 'https://anaconda.org/mrbuche/ufjc',
+      'Documentation': 'https://ufjc.readthedocs.io',
+      'GitHub': 'https://github.com/sandialabs/ufjc',
+      'Issues': 'https://github.com/sandialabs/ufjc/issues',
+    },
+)