<!-- markdownlint-disable MD033 --> <!-- markdownlint-disable-next-line MD041 --> <div align="center" style="padding-bottom: 1em;"> <img width="400px" align="center" src="https://raw.githubusercontent.com/molmd/mdproptools/master/docs/logo.png"> </div>

<div align="center">MDPropTools: MD Property Tools</div>

MDPropTools is a Python package for computing structural and dynamical properties from LAMMPS trajectory and output files.

The supported properties are:

| Category | Property | | ---------- | ---------------------------------------------- | | Structural | Radial distribution function (RDF) | | | Coordination number | | | Cluster analysis | | | Hydration number | | | Number density | | Dynamical | Mean square displacement (MSD) | | | Diffusion coefficient | | | Ionic conductivity (using Green-Kubo relation) | | | Viscosity (using Green-Kubo relation) | | | Residence time |

The release history and changelog can be found in the changelog.

📦 Installation

MDPropTools can be installed using pip:

pip install mdproptools

Or by cloning the repository and running the setup script:

git clone https://github.com/molmd/mdproptools.git
cd mdproptools
pip install -r requirements.txt
pip install .

If you are planning to contribute to the development of MDPropTools and need access to development tools and dependencies, you can install the package with the dev extra:

pip install ".[dev]"

[!IMPORTANT]
MDPropTools has been tested using Python 3.10. It is recommended to use this version.

💻 Usage

For examples on how to use MDPropTools, please see the Jupyter notebooks in the examples directory.

👥 Contributing

All bug reports, suggestions, feedback, and pull requests occurs in the MDPropTools GitHub repository. Some contribution guidelines can be found in the contributing notes.

📖 Citation

If you use MDPropTools in your research, please consider citing the following paper:

• Atwi, R., Bliss, M., Makeev, M., & Rajput, N. N. (2022). MISPR: An automated infrastructure for high-throughput DFT and MD simulations. Scientific Reports, 12(1), 1-16.

📜 License Information

MDPropTools is a free, open-source software package (distributed under the MIT license).