pyhrmc 0.1.0

A Python implementation of Hybrid Reverse Monte Carlo for atomistic modeling from electron total scattering

About

pyHRMC is designed for HRMC simulations using experimental electron pair distribution functions as a primary constraint. This packagerelies heavily and uses code from pymatgen, which is released under the MIT license.

Full documentation can be found at https://ehrhardtkm.github.io/pyHRMC/

Installation

Prior to installing pyHRMC, LAMMPS must be installed and built in serial. Additionally, if using a FLARE potential, LAMMPS must be compiled with FLARE. Instructions for these steps can be found at these links:

• https://docs.lammps.org/Install.html
• https://mir-group.github.io/flare/installation/lammps.html

To install pyHRMC, first create a virtual environment:

conda create -n pyHRMC pip python==3.11
conda activate pyHRMC

Installation can then be performed in the new environment. pyHRMC is currently available on PyPi for pip install:

pip install pyhrmc

If users desire to modify the code from their own needs, we recommend the following steps instead:

conda create -n pyHRMC pip python==3.11 
conda activate pyHRMC
git clone https://github.com/ehrhardtkm/pyHRMC.git
cd pyHRMC
pip install -e .