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pyscal 2.10.20 documentation
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pyscal 2.10.20 documentation
  • Download and Install
    • Downloads
    • Getting started
  • News and updates
  • Methods and examples
    • Methods
      • Methods to calculate neighbors of a particle
      • Steinhardt’s parameters
      • Classification of atoms as solid or liquid
      • Disorder parameter
      • Angular parameters
      • Voronoi tessellation to identify local structures
      • Centrosymmetry parameter
      • Entropy - Enthalpy parameters
    • Examples
      • Getting started with pyscal
      • Calculating coordination numbers
      • Calculating bond orientational order parameters
      • Analyzing a lammps trajectory
      • Disorder variable
      • Distinction of solid liquid atoms and clustering
      • Voronoi parameters
      • Angular parameter
      • \(\chi\) parameters
      • Centrosymmetry parameter
      • Cowley short range order parameter
      • Entropy parameters
      • Calculating energy
      • Entropy and enthalpy parameters
      • Visualizing System objects
      • pyscal Trajectory
  • pyscal reference
    • pyscal Reference
  • Publications and Projects
    • Publications using pyscal
    • Projects using pyscal
  • Support, contributing and extending
  • Help and support
  • Citing the code
  • Acknowledgements
  • License
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Projects using pyscal#

  • calphy : A Python library and command line interface for automated free energy calculations.

  • pyiron : pyiron - an integrated development environment (IDE) for computational materials science.

  • Automated melting temperature calculation using Pyiron : A fully automated approach to determine the melting temperature of crystalline materials.

  • Pyscal interactive session in Ab initio Description of Iron and Steel (ADIS2020): Diffusion and Precipitation workshop

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Support, contributing and extending
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Publications using pyscal
Copyright © 2019, Sarath Menon
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