Skip to main content

atomate has implementations of FireWorks workflows for Materials Science

Project description

# <img alt=”atomate” src=”https://raw.githubusercontent.com/hackingmaterials/atomate/main/docs_rst/_static/atomate_logo_small.png” width=”250”>

[![Tests](https://github.com/hackingmaterials/atomate/actions/workflows/test.yml/badge.svg)](https://github.com/hackingmaterials/atomate/actions/workflows/test.yml) [![PyPI Downloads](https://img.shields.io/pypi/dm/atomate?label=PyPI%20Downloads)](https://pypi.org/project/atomate) [![PyPI](https://img.shields.io/pypi/v/atomate?label=PyPI%20Release)](https://pypi.org/project/atomate) [![Requires Python 3.8+](https://img.shields.io/badge/Python-3.8+-blue.svg?label=Requires%20Python)](https://python.org/downloads)

atomate is a software for computational materials science that contains pre-built workflows to compute and analyze the properties of materials.

If you find atomate useful, please encourage its development by citing the following paper in your research output:

`txt Mathew, K., Montoya, J. H., Faghaninia, A., Dwarakanath, S., Aykol, M., Tang, H., Chu, I., Smidt, T., Bocklund, B., Horton, M., Dagdelen, J., Wood, B., Liu, Z.-K., Neaton, J., Ong, S. P., Persson, K., Jain, A., Atomate: A high-level interface to generate, execute, and analyze computational materials science workflows. Comput. Mater. Sci. 139, 140-152 (2017). `

Project details


Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

atomate-1.0.3.tar.gz (3.3 MB view hashes)

Uploaded source

Supported by

AWS AWS Cloud computing Datadog Datadog Monitoring Facebook / Instagram Facebook / Instagram PSF Sponsor Fastly Fastly CDN Google Google Object Storage and Download Analytics Huawei Huawei PSF Sponsor Microsoft Microsoft PSF Sponsor NVIDIA NVIDIA PSF Sponsor Pingdom Pingdom Monitoring Salesforce Salesforce PSF Sponsor Sentry Sentry Error logging StatusPage StatusPage Status page