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Published February 1, 2021 | Version 2.10.8
Software Open

srmnitc/pyscal: 2.10.8

Creators

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

Description

New features

  • iter_atoms, an atoms iterator in main module
  • to_ase method in pyscal.trajectory which can convert a LAMMPS trajectory to ase objects
  • a new method to convert LAMMPS trajectory to h5 files
Bug fixes
  • Numerous small fixes in pyscal.trajectory

Files

srmnitc/pyscal-2.10.8.zip

Files (2.9 MB)

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md5:ac0cef5ffeb8175fa76fa652ce0591fe
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Additional details

Related works

Is supplement to
https://github.com/srmnitc/pyscal/tree/2.10.8 (URL)