There is a newer version of the record available.

Published March 4, 2021 | Version 2.10.12
Software Open

srmnitc/pyscal: 2.10.12

Authors/Creators

  • 1. ICAMS, Ruhr-Universität Bochum
  • 2. UIUC
  • 3. @eisenforschung

Description

New features
  • remap_atoms method helps in removing ghost atoms and remapping atoms to the system box.
  • add_atoms method which can add additional atoms to the systems.
Changes
  • Voronoi vertex_positions are remapped correctly to atomic positions.

Files

srmnitc/pyscal-2.10.12.zip

Files (2.9 MB)

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md5:a12d5a987abe8cbdd772d4c83c357731
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Additional details

Related works

Is supplement to
https://github.com/srmnitc/pyscal/tree/2.10.12 (URL)