Installation

Requirements

Package	version
Python	>= 3.8
NumPy	< 1.22.0
SciPy	>= 1.1
ase	>= 3.18.0

By pip

$ pip install git+https://github.com/bigd4/PyNEP.git

By setup.py

$ git clone --recursive https://github.com/bigd4/PyNEP.git
$ cd pynep
$ python setup.py install

From Source

$ git clone --recursive https://github.com/bigd4/PyNEP.git
$ pip install -r requirements.txt
$ cd pynep/nep_cpu
$ mkdir build
$ cd build
$ cmake .. && make
$ cp nep.so ../../pynep

Add PyNEP to your PYTHONPATH environment variable in your ~/.bashrc file.

$ export PYTHONPATH=<path-to-pynep-package>:$PYTHONPATH