prepare for release (#8)

.github/PULL_REQUEST_TEMPLATE.md

@@ -6,5 +6,6 @@ Changes made in this Pull Request:
 
 PR Checklist
 ------------
- - [ ] CHANGELOG updated?
+ - [ ] CHANGELOG updated (added [news fragment](https://github.com/hawkowl/towncrier#news-fragments) into changelog directory)?
  - [ ] Issue raised/referenced?
+

DEVELOPER.rst

@@ -0,0 +1,54 @@
+=================
+ Install package
+=================
+
+Install in develop mode to notice changes immediately.
+
+.. code::
+
+   python setup.py develop
+
+==================
+  Doing a Release
+==================
+
+Updating CHANGELOG
+------------------
+
+Install and run towncrier in the project directory.
+
+.. code::
+
+   towncrier
+
+If towncrier doesn't delete item in the *changelog* folder remove them by hand.
+
+
+Publish to PyPi
+---------------
+
+This is from the python tutorial_.
+
+We can generate a source distribution package
+
+.. code::
+
+   python setup.py sdist
+
+We will also build wheels. Since we are pure python a universal wheel is possible
+
+.. code::
+
+   pip install --upgrade wheel
+   python setup.py bdist_wheel --universal
+
+
+upload with twine
+
+
+.. code::
+
+   twine upload dist/*
+
+
+.. _tutorial: https://packaging.python.org/tutorials/distributing-packages/

MANIFEST.in

@@ -0,0 +1,3 @@
+README.rst
+LICENSE
+runtimes.png

README.rst

@@ -7,17 +7,26 @@
 .. image:: https://codecov.io/gh/bio-phys/MDBenchmark/branch/master/graph/badge.svg
   :target: https://codecov.io/gh/bio-phys/MDBenchmark
 
-Quickly generate, start and analyze benchmarks for GROMACS simulations.
+Quickly generate, start and analyze benchmarks for GROMACS simulations. Below is
+an example of the scaling plots you can generate quickly with MDBenchmark.
+
+.. image:: runtimes.png
 
 
 Installation
 ============
 
-The package is currently under development.
+You can install MDBenchmark via pip:
+
+.. code::
+
+    pip install mdbenchmark
+
+If you are using conda:
 
 .. code::
 
-    python setup.py install --user
+    conda install -c conda-forge mdbenchmark
 
 Usage
 =====

setup.py

@@ -17,23 +17,47 @@
 #
 # You should have received a copy of the GNU General Public License
 # along with MDBenchmark.  If not, see <http://www.gnu.org/licenses/>.
-from setuptools import setup
+from setuptools import setup, find_packages
+import os
 import re
+import io
+
 
 # modified from https://stackoverflow.com/a/41110107/2207958
 def get_property(prop, project):
     with open(project + '/__init__.py') as fh:
         result = re.search(r'{}\s*=\s*[\'"]([^\'"]*)[\'"]'.format(prop), fh.read())
     return result.group(1)
 
+
+# Import the README and use it as the long-description.
+here = os.path.abspath(os.path.dirname(__file__))
+with io.open(os.path.join(here, 'README.rst'), encoding='utf-8') as f:
+    long_description = '\n' + f.read()
+
+CLASSIFIERS = [
+    'Development Status :: 5 - Production/Stable',
+    'Environment :: Console',
+    'Intended Audience :: Science/Research',
+    'License :: OSI Approved :: GNU General Public License (GPL)',
+    'Operating System :: POSIX',
+    'Operating System :: MacOS :: MacOS X',
+    'Programming Language :: Python',
+    'Topic :: Scientific/Engineering :: Bio-Informatics',
+    'Topic :: Scientific/Engineering :: Chemistry',
+]
+
 project_name = 'mdbenchmark'
 setup(
     name=project_name,
     version=get_property('__version__', project_name),
     description='mdbenchmark gromacs simulations',
+    long_description=long_description,
+    classifiers=CLASSIFIERS,
     author='Max Linke, Michael Gecht',
-    license='GPL 3',
-    packages=['mdbenchmark'],
+    url='https://github.com/bio-phys/MDBenchmark',
+    license='GPLv3',
+    packages=find_packages(),
     package_data={'mdbenchmark': ['templates/*']},
     install_requires=[
         'numpy>=1.8',