crystal-builder-step 2022.7.31

A SEAMM plug-in for creating crystals from prototypes, including Strukturbericht designations.

Crystal Builder Step

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

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.

Developed by the Molecular Sciences Software Institute (MolSSI), which receives funding from the National Science Foundation under award OAC-1547580 and CHE-2136142.

History

2020.12.4 (4 December 2020)

• First working release on PyPI.

2021.2.2 (2 February 2021)

• Internal Release

  • Compatible with the enhance version of MolSystem classes.

2021.2.10 (10 February 2021)

• Updated the README file to give a better description.

• Updated the short description in setup.py to work with the new installer.

• Added keywords for better searchability.