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"Programming Language :: Python :: 2",
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\n
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\n#+END_HTML\n\nWelcome to CatKit! A staging ground for computational tools which are generally useful for catalysis research. The goal of the project is to provide a communal location for those interested in hosting such tools under a common banner. In doing so, we hope to provide the infrastructure to produce more advanced functionality based on modular components of individual contributors.\n\nYou can find our [[http://catkit.readthedocs.io/en/latest/?badge=latest][full documentation here]].\n\n* Installation\n** Pip installation\nCatKit is most easily installed with pip using:\n\n#+BEGIN_SRC sh\npip install catkit\n#+END_SRC\n\nFor Mac OSX, homebrew can be used in place of pip\n\n#+BEGIN_SRC sh\nbrew install catkit\n#+END_SRC\n\nFor usage on high-performance computers, installation will need to be performed locally which can be done using:\n\n#+BEGIN_SRC sh\npip install --user catkit\n#+END_SRC\n\nThese commands will install all of the necessary dependencies for you. \n\n** Source installation\nAlternatively, a version with the most recent commits can be install through git by running the following in your home directory.\n\n#+BEGIN_SRC sh\ngit clone https://github.com/SUNCAT-Center/CatKit.git catkit\n#+END_SRC\n\nThen, add =~/catkit/bin= and =~/catkit= to your =PATH= and =PYTHONPATH= environment variables by adding the following line to your =~/.bashrc= file.\n\n#+BEGIN_SRC sh\nexport PYTHONPATH=~/catkit:$PYTHONPATH\nexport PATH=~/catkit/bin:PATH\n#+END_SRC\n\nAnd install the package:\n#+BEGIN_SRC sh\ncd catkit/\npython setup.py install\n#+END_SRC\n\nOr, one can use pip to install from the master branch directly:\n\n#+BEGIN_SRC sh\npip install --upgrade git+https://github.com/SUNCAT-Center/CatKit.git catkit\n#+END_SRC\n\nTo properly install the =cathub= command line interface, you will also need to run the =setup.py=. This can be done by performing a pip installation as developer in the catkit directory.\n\n#+BEGIN_SRC sh\ncd ~/cakit\npip install -e .\n#+END_SRC\n\n* CatGen: Catalysis Generator\nCatGen is an enumeration module designed to construct various catalytic structures.\n\n- [X] Gas phase molecules\n- [ ] Bulk structures\n- [X] Surfaces structures\n- [X] Adsorption sites\n- [X] Catalytic structures\n\nIt also has functionality for enumeration of other systems relevant to the field of catalysis.\n\n- [X] Reaction mechanisms\n- [X] Reaction routes\n\nFor additional details regarding how the generator operates, including example usage, see the [[https://catkit-jboes.readthedocs.io/en/latest/_static/frontmatter/catgen.html][CatGen documentation]].\n\n* CatHub: Catalysis-Hub.org\nCatHub provides an interface to the reaction energy database on [[http://www.catalysis-hub.org][Catalysis-Hub.org]].\n\nThe module includes a command line interface that can be used to access and upload to the database:\n\nRun `cathub`:\n\n- cathub --help\n\nSee the [[https://catkit-jboes.readthedocs.io/en/latest/_static/frontmatter/cathub.html][CatHub documentation]] for details on how to use the cli.\n\n* CatFlow: Catalysis Workflow\nCatFlow is currently a staging ground for Workflow code and techniques. These functions are meant to be used in conjunction with the other modules inside CatKit to help automate these tasks.\n\nCurrently, CatFlow's functionality utilizes [[https://materialsproject.github.io/fireworks/][Fireworks]] and many of the functions are also specifically tailored to work on the high-performance computers which are available to the [[http://suncat.stanford.edu/][SUNCAT]] group as Stanford.\n\nFor additional detail see the [[https://catkit-jboes.readthedocs.io/en/latest/_static/frontmatter/catflow.html][CatFlow documentation]].\n\n* Dependencies\nCatKit attempts to make use of basic functionalities implemented by existing softwares when possible to extend its capabilities.\n\nA full list of required packaged can be found in [[./requirements.txt][the requirements]].\n\n\n",
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