mispr 0.0.4

# <img alt=”mispr” src=”docs/logo.png” width=”500”>

[](https://pepy.tech/project/mispr) [](https://GitHub.com/molmd/mispr/tags/)

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Rasha Atwi, Matthew Bliss, and Nav Nidhi Rajput

Stony Brook University

## Overview MISPR is a software that executes, manages, and stores computational materials science simulations. It contains pre-defined density functional theory (DFT) and molecular dynamics (MD) workflows to calculate and analyze different properties of materials. MISPR uses [MDPropTools](https://github.com/molmd/mdproptools) to perform MD analysis.

## Installation You can either download the source from GitHub and compile yourself, or install directly using pip. Please see the [Installation](https://molmd.github.io/mispr/html/installation/index.html) page for detailed instructions.

## Useful Links - [MISPR Website](https://molmd.github.io/mispr/): Visit this site to get an overview of MISPR, check the installation instructions, and follow MISPR tutorials - [MISPR API Reference](https://molmd.github.io/mispr/html/py-modindex.html) - [Resources](https://molmd.github.io/mispr/html/resources/resources.html)

## How to cite Please include the following two citations if MISPR and/or MDPropTools were used for an academic study: - Atwi, R., Bliss, M., Makeev, M., & Rajput, N. N. (2022). [MISPR: An automated infrastructure for high-throughput DFT and MD simulations](https://www.nature.com/articles/s41598-022-20009-w). Scientific Reports, 12(1), 1-16. - Atwi, R., Chen, Y., Han, K. S., Mueller, K. T., Murugesan, V., & Rajput, N. N. (2022). [An automated framework for high-throughput predictions of NMR chemical shifts within liquid solutions](https://doi.org/10.1038/s43588-022-00200-9). Nature Computational Science, 2(2), 112-122.

## License Information MISPR is a free, open-source software package (distributed under the [MIT license](https://github.com/molmd/mispr/blob/master/LICENSE)).