Metadata-Version: 2.1
Name: pyhrmc
Version: 0.0.0
Summary: A Python implementation of Hybrid Reverse Monte Carlo for electron scattering of thin films
Home-page: https://github.com/ehrhardtkm/pyHRMC
Author: Karen M. Ehrhardt
Author-email: "Karen M. Ehrhardt" <kme@email.unc.edu>
License: BSD-3-Clause
Project-URL: Homepage, https://github.com/ehrhardtkm/pyHRMC
Project-URL: repository, https://github.com/ehrhardtkm/pyHRMC
Project-URL: documentation, https://ehrhardtkm.github.io/pyHRMC/
Keywords: Hybrid Reverse Monte Carlo,HRMC,Amorphous materials
Classifier: Programming Language :: Python :: 3.11
Classifier: Operating System :: OS Independent
Requires-Python: ==3.11
Description-Content-Type: text/markdown
License-File: LICENSE.md
Requires-Dist: ase
Requires-Dist: matminer
Requires-Dist: matplotlib
Requires-Dist: numpy<2
Requires-Dist: pandas
Requires-Dist: pymatgen==2024.2.20
Requires-Dist: pymatgen-analysis-diffusion==2023.8.15
Requires-Dist: scikit-learn==1.2.1
Requires-Dist: scipy
Requires-Dist: setuptools>=61.0

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](https://pymatgen.org/), which is released under the MIT license.

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

Installation
 --- 
To install, we recommend the following: 
``` 
conda create -n pyHRMC pip python==3.11 
conda activate pyHRMC
git clone https://github.com/ehrhardtkm/pyHRMC.git
cd pyHRMC
pip install -e .
```

