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Kinetic Monte Carlo (KMC)

Build Status

This is to serve as a template for starting KMC code development for Dr. Xu's research group. Further description here.

Documentation

readthedocs is a great way to host documentation. Fro now the documentation is here

Installation

Conda

Eventually conda images will be built for application.

Docker Images

Eventually docker images will be build for application.

Nixpkgs

costrouc is a contributor to nixpkgs which is a novel way to package applications and libraries. He will work to ensure that this package is easily installable via nix.

  • building :: nix-build .nix/default.nix
  • virtualenv with package :: nix-shell .nix/shell.nix

Development

For development conda is recommended.

conda env create -n kmc -f dev-environment.yml
source activate kmc

From here you will have all the necissary dependencies. You can run all the tests, coverage, and style enforcement with the following command.

python setup.py test

Documentation is done with sphinx. You will need to get comfortable with using restructuredText. To update the api documentation you will need to run sphinx-apidoc within the doc directory.

License

Currently the Unlicense is used. This will allow for when the repo is transfered that there are no issues with copyright.

Contributions

All contributions, bug reports, bug fixes, documentation improvements, enhancements and ideas are welcome!