Merge pull request SUNCAT-Center#117 from medford-group/master

Added install_requires, removed __version__ import.

README.md

@@ -6,6 +6,20 @@
 
 ## INSTALLATION
 
+### pip/setup.py
+
+CatMap can be installed directly via pip: 
+
+    pip install --upgrade https://github.com/SUNCAT-Center/catmap/zipball/master
+
+or download/clone the repository and run 
+
+    python setup.py install
+
+as of the repository root folder.
+
+### via add-to Path
+
 To use the package add this directory to the PYTHONPATH, e.g. in bash
 shell:
 

catmap/parsers/parser_base.py

@@ -7,7 +7,7 @@
 from catmap import ReactionModelWrapper
 from catmap.model import ReactionModel
 
-from catmap.functions import get_composition
+from catmap.functions import get_composition, cartesian_product 
 
 class ParserBase(ReactionModelWrapper):
     def __init__(self,reaction_model=None):
@@ -143,7 +143,7 @@ def _baseparse(self):
                 cart_product.append(possibles)
 
             ref_sets = []
-            for prod in catmap.functions.cartesian_product(*cart_product):
+            for prod in cartesian_product(*cart_product):
                 refdict = {}
                 for ai,pi in zip(all_atoms,prod):
                     refdict[ai] = pi

setup.py

@@ -6,7 +6,8 @@
     from setuptools import setup
 except ImportError:
     from distutils.core import setup
-from catmap import __version__ as version
+#from catmap import __version__ as version
+__version__ = "0.3.1"
 
 maintainer = 'Andrew J. Medford'
 maintainer_email = 'ajmedfor@slac.stanford.edu'
@@ -77,5 +78,10 @@
       platforms=platforms,
       scripts=scripts,
       url=url,
-      version=version,
+      version=__version__,
+      install_requires = ['ase>=3.17',
+            'matplotlib',
+            'mpmath',
+            'numpy',
+            'graphviz']
       )