Metadata-Version: 2.4
Name: pyhrmc
Version: 0.1.2
Summary: A Python implementation of Hybrid Reverse Monte Carlo for atomistic modeling from electron total scattering
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,electron scattering
Classifier: Programming Language :: Python :: 3.11
Classifier: Operating System :: OS Independent
Requires-Python: <3.12,>=3.10
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
Dynamic: author
Dynamic: home-page
Dynamic: license-file

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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
 --- 
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 .
```

