Skip to main content

atomate has implementations of FireWorks workflows for Materials Science

Project description

atomate

Tests PyPI Downloads PyPI Requires Python 3.8+

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:

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-1.1.0.tar.gz (3.3 MB view details)

Uploaded Source

Built Distribution

atomate-1.1.0-py3-none-any.whl (277.4 kB view details)

Uploaded Python 3

File details

Details for the file atomate-1.1.0.tar.gz.

File metadata

  • Download URL: atomate-1.1.0.tar.gz
  • Upload date:
  • Size: 3.3 MB
  • Tags: Source
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/4.0.2 CPython/3.11.4

File hashes

Hashes for atomate-1.1.0.tar.gz
Algorithm Hash digest
SHA256 6557b8bc9963dd2f3001f9c0dc79468004fdff3a008823bb349a3ad526ea59b0
MD5 8aee2ba4973bcb2456dc7b2cac177b86
BLAKE2b-256 726abcd9928132214964a8e9a69b845e5ee5137d1c7eec7919e6a6a312e9ff6d

See more details on using hashes here.

File details

Details for the file atomate-1.1.0-py3-none-any.whl.

File metadata

  • Download URL: atomate-1.1.0-py3-none-any.whl
  • Upload date:
  • Size: 277.4 kB
  • Tags: Python 3
  • Uploaded using Trusted Publishing? No
  • Uploaded via: twine/4.0.2 CPython/3.11.4

File hashes

Hashes for atomate-1.1.0-py3-none-any.whl
Algorithm Hash digest
SHA256 23eb13610e43047a017b59227dc571b6447156c8290fe8cb371603d380d465b0
MD5 6cc7783c311b7e026ab0f268f606c2e9
BLAKE2b-256 cfda03c12cfd2b87fcf350d3b85e8961a6c8ce4254591267b70da750cb04a6e4

See more details on using hashes here.

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page