Code Monkey home page Code Monkey logo

catkit's Introduction

CatKit: Catalysis Kit

Coverage Status Documentation Status

Welcome 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.

You can find our full documentation here.

Installation

Pip installation

CatKit is most easily installed with pip using:

pip install git+https://github.com/SUNCAT-Center/CatKit.git

For usage on high-performance computers, installation will need to be performed locally which can be done using:

pip install --user git+https://github.com/SUNCAT-Center/CatKit.git

These commands will install all of the necessary dependencies for you.

Source installation

Alternatively, clone the git repo to your home directory.

git clone https://github.com/SUNCAT-Center/CatKit.git catkit

Then, add ~/catkit/bin and ~/catkit to your PATH and PYTHONPATH environment variables by adding the following line to your ~/.bashrc file.

export PYTHONPATH=~/catkit:$PYTHONPATH
export PATH=~/catkit/bin:$PATH

And install the package:

cd catkit/
python setup.py install

CatGen: Catalysis Generator

CatGen is an enumeration module designed to construct various catalytic structures.

  • [X] Gas phase molecules
  • [ ] Bulk structures
  • [X] Surfaces structures
  • [X] Adsorption sites
  • [X] Catalytic structures

It also has functionality for enumeration of other systems relevant to the field of catalysis.

  • [X] Reaction mechanisms
  • [X] Reaction routes

For additional details regarding how the generator operates, including example usage, see the CatGen documentation.

CatFlow: Catalysis Workflow

CatFlow 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.

Currently, CatFlow’s functionality utilizes Fireworks and many of the functions are also specifically tailored to work on the high-performance computers which are available to the SUNCAT group as Stanford.

For additional detail see the CatFlow documentation.

Dependencies

CatKit attempts to make use of basic functionalities implemented by existing softwares when possible to extend its capabilities.

A full list of required packaged can be found in the requirements.

Recommend Projects

  • React photo React

    A declarative, efficient, and flexible JavaScript library for building user interfaces.

  • Vue.js photo Vue.js

    🖖 Vue.js is a progressive, incrementally-adoptable JavaScript framework for building UI on the web.

  • Typescript photo Typescript

    TypeScript is a superset of JavaScript that compiles to clean JavaScript output.

  • TensorFlow photo TensorFlow

    An Open Source Machine Learning Framework for Everyone

  • Django photo Django

    The Web framework for perfectionists with deadlines.

  • D3 photo D3

    Bring data to life with SVG, Canvas and HTML. 📊📈🎉

Recommend Topics

  • javascript

    JavaScript (JS) is a lightweight interpreted programming language with first-class functions.

  • web

    Some thing interesting about web. New door for the world.

  • server

    A server is a program made to process requests and deliver data to clients.

  • Machine learning

    Machine learning is a way of modeling and interpreting data that allows a piece of software to respond intelligently.

  • Game

    Some thing interesting about game, make everyone happy.

Recommend Org

  • Facebook photo Facebook

    We are working to build community through open source technology. NB: members must have two-factor auth.

  • Microsoft photo Microsoft

    Open source projects and samples from Microsoft.

  • Google photo Google

    Google ❤️ Open Source for everyone.

  • D3 photo D3

    Data-Driven Documents codes.