PyCD

Python-based Charge Dynamics

Open-source, cross-platform application supporting lattice-based kinetic Monte Carlo simulations in crystalline systems

Package Installation

For production:

# Clone this repository
$ git clone https://github.com/vpasumarthi/PyCD.git

# Navigate to root directory
$ cd PyCD

# Perform a local installation of package with Pip 
$ pip install -e .

For development:

# Create a new conda environment
$ conda create -n pycd-env python=3.6

# Activate the new conda environment
$ source activate pycd-env

# Clone this repository
$ git clone https://github.com/vpasumarthi/PyCD.git

# Navigate to root directory
$ cd PyCD

# Install requirements
$ pip install -r requirements.txt

# Perform a local installation of package with Pip 
$ pip install -e .

Copyright

Copyright (c) 2020, Viswanath Pasumarthi

Acknowledgements

Project based on the Computational Molecular Science Python Cookiecutter version 1.1.