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 .
```
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"description": "About \n--- \npyHRMc 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.\n\nFull documentation can be found at https://ehrhardtkm.github.io/pyHRMC/\n\nInstallation\n --- \nPrior 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:\n\n- https://docs.lammps.org/Install.html\n- https://mir-group.github.io/flare/installation/lammps.html\n\nTo install pyHRMC, first create a virtual environment:\n```\nconda create -n pyHRMC pip python==3.11\nconda activate pyHRMC\n```\n\nInstallation can then be performed in the new environment. pyHRMC is currently available on PyPi for `pip install`: \n```\npip install pyhrmc\n```\n\nIf users desire to modify the code from their own needs, we recommend the following steps instead:\n``` \nconda create -n pyHRMC pip python==3.11 \nconda activate pyHRMC\ngit clone https://github.com/ehrhardtkm/pyHRMC.git\ncd pyHRMC\npip install -e .\n```\n\n",
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