diff --git a/README.md b/README.md index 491b32e1..1abd6307 100644 --- a/README.md +++ b/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: diff --git a/catmap/parsers/parser_base.py b/catmap/parsers/parser_base.py index 1ff8d3cd..80020ff4 100644 --- a/catmap/parsers/parser_base.py +++ b/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 diff --git a/setup.py b/setup.py index b9f23686..aa6ed8b9 100755 --- a/setup.py +++ b/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'] )