Installation

Dependencies

PyXtal_FF is entirely based on Python 3. Thus Python 2 will not be supported!. To make it work, several major Python libraries are required.

• NumPy>=1.13.3
• SciPy>=1.1.0
• Matplotlib>=2.0.0
• Sklearn>=0.20.0
• Numba>=0.50.1
• ase>=3.18.0
• Pytorch>=1.2

To install

To install it, one can simply type pip install pyxtal_ff or make a copy of the source code, and then install it manually.

$ git clone https://github.com/qzhu2017/PyXtal_FF.git
$ cd FF-project
$ python setup.py install

This will install the module. The code can be used within Python via

import pyxtal_ff
print(pyxtal_ff.__version__)