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Published November 12, 2020 | Version 2.10.0
Software Open

srmnitc/pyscal: 2.10.0

Creators

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

Description

Bug fixes

  • Fix bug in a-CNA where lesser number of atoms were correctly identified.
  • Fix bug in c-CNA with selection of wrong cutoff.
New features
  • Identify diamond structure method based on extended CNA
  • Trajectory module which is used fast reading/writing of LAMMPS trajectories
  • Add a setter for Atoms object
  • Add a new method for extracting all atoms including ghost atoms
Changes
  • Simulation box has to be specified before assigning atoms
  • System and Atom are directly accessible from pyscal

Files

srmnitc/pyscal-2.10.0.zip

Files (2.9 MB)

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md5:67a47528ff08aa6b090b2efae62dddf6
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Additional details

Related works

Is supplement to
https://github.com/srmnitc/pyscal/tree/2.10.0 (URL)