Added min python version to readme and README.txt

.gitignore

@@ -7,6 +7,7 @@ crystal_torture/devel
 *.swp
 *pyc
 crystal_torture/.f2py_f2cmap
+crystal_torture/_tort*
 check_run.py
 check_doping.py
 */*so
@@ -24,7 +25,6 @@ build/*
 docs/build/*
 MANIFEST
 README.rst
-README.txt
 .idea/
 .DS_Store
 paper/apa.csl

.travis.yml

@@ -17,6 +17,11 @@ python:
    - "3.5-dev"
    - "3.6"
    - "3.6-dev" 
+matrix:
+  include:
+    - python: 3.7
+      dist: xenial
+      sudo: true
 os:
    - linux     
 

README.md

@@ -3,6 +3,7 @@
 [![Build Status](https://travis-ci.com/connorourke/crystal_torture.svg?token=nTMqYYEUasQRTBsU6oCc&branch=master)](https://travis-ci.com/connorourke/crystal_torture)
 [![Coverage Status](https://coveralls.io/repos/github/connorourke/crystal_torture/badge.svg?branch=master)](https://coveralls.io/github/connorourke/crystal_torture?branch=master)
 [![Documentation Status](https://readthedocs.org/projects/crystal-torture/badge/?version=latest)](https://crystal-torture.readthedocs.io/en/latest/?badge=latest)
+[![Python 3.6+](https://img.shields.io/badge/python-3.6-blue.svg)](https://www.python.org/downloads/release/python-360/)
 
 ### **crystal_torture:** 
  `crystal_torture` is a Python, Fortran and OpenMP crystal structure analysis module. The module contains a set of classes
@@ -16,11 +17,13 @@ that enable:
 
 ## Installation
 
+`crystal_torture` requires python 3.5 and above. To install do:
+
 ```
 pip install crystal_torture
 ```
 
-or download directly from [GitHub](https://github.com/connorourke/crystal_torture/archive/v1.0.0.tar.gz), or clone:
+or download directly from [GitHub](https://github.com/connorourke/crystal_torture/releases/latest), or clone:
 
 ```
  git clone https://github.com/connorourke/crystal_torture

README.txt

@@ -0,0 +1,67 @@
+|Build Status| |Coverage Status|
+
+**crystal\_torture:**
+~~~~~~~~~~~~~~~~~~~~~
+
+``crystal_torture`` is a Python, Fortran and OpenMP crystal structure
+analysis module. The module contains a set of classes that enable:
+
+-  a crystal structure to be converted into a graph for network analysis
+-  connected clusters of crystal sites (nodes) to be retrieved and
+   output
+-  periodicity of connected clusters of crystal sites to be determined
+-  relative path tortuosity to traverse a crystal within a connected
+   cluster to be calculated for each site
+
+Installation
+------------
+
+`crystal_torture` requires python 3.5 and above. To install do:
+
+::
+
+    pip install crystal_torture
+
+or download directly from
+`GitHub <http://github.com/connorourke/crystal_torture/releases>`__, or
+clone:
+
+::
+
+     git clone https://github.com/connorourke/crystal_torture
+
+and install
+
+::
+
+    cd crystal_torture
+    python setup.py install
+
+Tests
+-----
+
+``crystal_torture`` is automatically tested on each commit
+`here <http://travis-ci.org/connorourke/crystal_torture>`__, but the
+tests can be manually run:
+
+::
+
+    python -m unittest discover
+
+Examples
+--------
+
+Examples on how to use ``crystal_torture`` can be found in a Jupyter
+notebook in the ``examples`` directory
+`crystal\_torture\_examples.ipynb <http://nbviewer.jupyter.org/github/connorourke/crystal_torture/blob/master/examples/crystal_torture_examples.ipynb>`__
+
+Documentation
+-------------
+
+Documentation can be found
+`here <https://crystal-torture.readthedocs.io/en/latest/>`__
+
+.. |Build Status| image:: https://travis-ci.com/connorourke/crystal_torture.svg?token=nTMqYYEUasQRTBsU6oCc&branch=master
+   :target: https://travis-ci.com/connorourke/crystal_torture
+.. |Coverage Status| image:: https://coveralls.io/repos/github/connorourke/crystal_torture/badge.svg?branch=master
+   :target: https://coveralls.io/github/connorourke/crystal_torture?branch=master

requirements.txt

@@ -1,5 +1,5 @@
-ddt
 coverage
-numpy
-pymatgen
+ddt
+numpy>=1.15.4
 f90wrap
+pymatgen

setup.py

@@ -19,23 +19,23 @@ def setup_tort_ext(args,parent_package='',top_path=''):
     tort_src = [join('crystal_torture/','tort.f90')]
 
     config.add_library('_tort', sources=tort_src,
-                           extra_f90_compile_args = [ args["compile_args"]],
-                           extra_link_args=[args["link_args"]])
+                           extra_f90_compile_args = args["compile_args"],
+                           extra_link_args=args["link_args"])
 
     sources = [join('crystal_torture','f90wrap_tort.f90')]
 
     config.add_extension(name='_tort',
                           sources=sources,
-                          extra_f90_compile_args = [ args["compile_args"]],
-                          extra_link_args=[args["link_args"]],
+                          extra_f90_compile_args = args["compile_args"],
+                          extra_link_args=args["link_args"],
                           libraries=['_tort'],
                           include_dirs=['build/temp.' + return_include_dir()])
 
     dist_src = [join('crystal_torture/','dist.f90')]
     config.add_extension(name='dist',
                           sources=dist_src,
-                          extra_f90_compile_args = [ args["compile_args"]],
-                          extra_link_args=[args["link_args"]])
+                          extra_f90_compile_args = args["compile_args"],
+                          extra_link_args=args["link_args"])
 
 
     return config
@@ -48,34 +48,32 @@ def check_compiler_gnu():
 
 def check_f2py_compiler():
 
-    result = subprocess.check_output('f2py3 -c --help-fcompiler | grep -A 1 \'Fortran compilers found\' ',shell=True)
-    print(result)
+    result = subprocess.check_output('f2py -c --help-fcompiler | grep -A 1 \'Fortran compilers found\' ',shell=True)
 
     if not check_compiler_gnu():
         print(' GNU compiler not installed. Checking f2py comompiler - this is UNTESTED' )
         print(' Speculatively setting flags - if compile fails, or OpenMP doesn\'t work install gfortran and retry')
 
-
     if 'GNU' in str(result):
         print('Found gnu compiler. Setting OpenMP flag to \'-fopenmp\'')
-        compile_args = '-fopenmp -lgomp -O3'
-        link_args = '-lgomp'
+        compile_args = ['-fopenmp', '-lgomp', '-O3']
+        link_args = ['-lgomp']
     elif 'Intel' in str(result):
         print('Found intel compiler. Setting OpenMP flag to \'-openmp\'')
-        compile_args = '-openmp -O3'
-        link_args = ''
+        compile_args = ['-openmp', '-O3']
+        link_args = []
     elif 'Portland' in str(result):
         print('Found portland compiler. Setting OpenMP flag to \'-mp\'')
-        compile_args = '-mp -O3'
-        link_args = ''
+        compile_args = ['-mp', '-O3']
+        link_args = []
     elif 'NAG' in str(result):
         print('Found NAG compiler. Setting OpenMP flag to \'-openmp\'')
-        compile_args = '-openmp -O3'
-        link_args = '' 
+        compile_args = ['-openmp', '-O3']
+        link_args = [] 
     else:   
         print('Not sure what compiler f2py uses. Speculatively setting OpenMP flag to \'-openmp\'')
-        compile_args = '-openmp -O3'
-        link_args = ''
+        compile_args = ['-openmp', '-O3']
+        link_args = [] 
 
     args = {'link_args':link_args,'compile_args':compile_args}
 
@@ -122,19 +120,19 @@ def read(fname):
     from numpy.distutils.core import setup
 
     exec(open('crystal_torture/version.py').read())
-
+    
     args = check_f2py_compiler()
 
     config = {'name':'CrystalTorture',
               'version':__version__,
               'project_description':'A Crystal Tortuosity Module',
               'description':'A Crystal Tortuosity Module',
-              'long_description': open('README.md').read(),
+              'long_description': open('README.txt').read(),
               'long_description_content_type':'text/markdown',
               'author':'Conn O\'Rourke',
      'author_email':'conn.orourke@gmail.com',
      'url':'https://github.com/connorourke/crystaltorture',
-     'python_requires':'>=3.3',
+     'python_requires':'>=3.5',
      'packages':['crystal_torture'],
      'package_dir':{'crystal_torture':'crystal_torture'},
      'package_data':{'crystal_torture':['*so','*tort*','*dist*','*o*']},
@@ -143,7 +141,7 @@ def read(fname):
      'install_requires': ['ddt',
                           'coverage',
                           'f90wrap',
-                          'numpy',
+                          'numpy>=1.15.4',
                           'pymatgen'
                           ]
 }