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Published July 15, 2020 | Version 2.7.0
Software Open

srmnitc/pyscal: Addition of Centrosymmetry parameter and common neighbor analysis

  • 1. ICAMS, Ruhr University Bochum
  • 2. UIUC

Description

This release adds a number of new changes to the code: Major changes

  • Remove pickling support
  • Add variable conditions for clustering
  • Add new neighbor method which finds N nearest neighbors
  • Add centrosymmetry parameter with two algorithms
  • Add Common Neighbor Analysis and adaptive CNA

Minor changes

  • traj process:
    • poscar with selective dynamics can be read in
    • add write poscar method
    • split trajectory will automatically remove incomplete snapshots
  • Add misc module which has methods to compare atomic environments
  • system
    • remove stale indicator functions
    • restructure system code and clean up
  • atom
    • remove access functions and implement read_write
    • restructure atom code and clean up
  • faster chi params method
  • documentation updates
  • remove access functions and implement read write

Files

srmnitc/pyscal-2.7.0.zip

Files (3.0 MB)

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