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.
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 .
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 3.7. It is recommended to use this version.
For examples on how to use MDPropTools, please see the Jupyter notebooks in the examples directory.
All bug reports, suggestions, feedback, and pull requests occurs in the MDPropTools GitHub repository. Some contribution guidelines can be found in the contributing notes.
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.
MDPropTools is a free, open-source software package (distributed under the MIT license).