https://github.com/molssi-seamm/seamm_ase

The SEAMM-ASE connector
https://github.com/molssi-seamm/seamm_ase

Last synced: about 2 months ago
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The SEAMM-ASE connector

• Host: GitHub
• URL: https://github.com/molssi-seamm/seamm_ase
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2024-08-02T18:20:55.000Z (5 months ago)
• Default Branch: main
• Last Pushed: 2024-10-20T15:49:12.000Z (3 months ago)
• Last Synced: 2024-10-21T18:02:25.151Z (3 months ago)
• Language: Python
• Size: 1.81 MB
• Stars: 0
• Watchers: 2
• Forks: 0
• Open Issues: 0
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: .github/CONTRIBUTING.md
  • License: LICENSE.txt
  • Code of conduct: CODE_OF_CONDUCT.md

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README

        
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===================

SEAMM-ASE Connector

===================

The module provides a connector between the `SEAMM`_ and `ASE`_ packages to allow the

use of ASE drivers in SEAMM workflows. An ACE calculator for executing SEAMM

subflowcharts is provided.

* Free software: BSD license

* Documentation: https://molssi-seamm.github.io/seamm_ase/index.html

* Code: https://github.com/molssi-seamm/seamm_ase

Features

--------

Acknowledgements

----------------

This package was created with Cookiecutter_ and the `molssi-seamm/cookiecutter-seamm-plugin`_ project template.

.. _Cookiecutter: https://github.com/audreyr/cookiecutter

.. _`molssi-seamm/cookiecutter-seamm-plugin`: https://github.com/molssi-seamm/cookiecutter-seamm-plugin

Developed by the Molecular Sciences Software Institute (MolSSI_),

which receives funding from the `National Science Foundation`_ under

award ACI-1547580

.. _MolSSI: https://www.molssi.org

.. _`National Science Foundation`: https://www.nsf.gov

.. _SEAMM: https://molssi-seamm.github.io

.. _ASE: https://wiki.fysik.dtu.dk/ase