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

A SEAMM plug-in for building crystals from prototypes.
https://github.com/molssi-seamm/crystal_builder_step

computational-chemistry computational-materials-science molssi molssi-seamm

Last synced: 11 days ago
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A SEAMM plug-in for building crystals from prototypes.

• Host: GitHub
• URL: https://github.com/molssi-seamm/crystal_builder_step
• Owner: molssi-seamm
• License: bsd-3-clause
• Created: 2020-11-02T16:51:42.000Z (about 4 years ago)
• Default Branch: main
• Last Pushed: 2023-08-09T14:21:57.000Z (over 1 year ago)
• Last Synced: 2024-11-19T09:41:58.697Z (about 1 month ago)
• Topics: computational-chemistry, computational-materials-science, molssi, molssi-seamm
• Language: TeX
• Homepage:
• Size: 4.12 MB
• Stars: 0
• Watchers: 3
• Forks: 1
• Open Issues: 1
• Metadata Files:
  • Readme: README.rst
  • Changelog: HISTORY.rst
  • Contributing: CONTRIBUTING.rst
  • License: LICENSE
  • Authors: AUTHORS.rst

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README

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

Crystal Builder Step

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

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   :target: https://molssi-seamm.github.io/crystal_builder_step/index.html

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   :alt: Updates for Dependencies

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   :target: https://pypi.python.org/pypi/crystal_builder_step

   :alt: PyPi VERSION

Description

-----------

A SEAMM plug-in for building crystals from prototypes. This plug-in

provides an interface to the `AFLOW Encyclopedia of Crystallographic

Prototypes`_. Users can specify the prototype, elements to place in

the positions, as well as the lattice parameter, creating a crystal

for subsequent editing and building steps and for simulations using

the range of codes supported by SEAMM.

* Free software: BSD-3-Clause

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

.. _AFLOW Encyclopedia of Crystallographic Prototypes: http://www.aflowlib.org/prototype-encyclopedia/

Features

--------

* 590 crystal prototypes.

* Selection by common prototypes, such as FCC, BCC, and Diamond

* Selection by Strukturbericht designation.

* Searching by number of atomice sites in the prototype.

* Specification of elements for each site in a prototype.

* Specification of cell parameters to override the defaults.

Credits

---------

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 OAC-1547580 and CHE-2136142.

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

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