CRYSTALpytools

Contents

  • Introduction
  • Structure
  • Installation
    • Create a conda/anaconda environment
    • Install CRYSTALpytools
      • By PyPI
      • By Conda Forge
      • Check Installation
    • Set the path to runcry and runprop
    • Testing
  • Examples and Test Cases
    • Input and Basis Set Generation
      • ‘crystal_io.Crystal_input’ class
      • ‘crystal_io.Properties_input’ class
      • Advanced: Repeated keywords and ‘append’ property
    • Basis Set: Advanced
      • ‘base.basisset.AtomBS’ class
      • ‘BasisSetBASE’ class
    • Output Analysis
      • The ‘crystal_io.Crystal_output’ class
      • The ‘crystal_io.Properties_output’ class
    • File / Class Conversion
      • CRYSTAL <-> pymatgen
      • CRYSTAL <-> ASE
      • Saving structure files (.cif and .xyz)
    • Geometry - Visualization
      • Basic structure visualization
      • Data visualization mode
    • Charge Density
      • The ‘read_ECHG’ and ‘read_ECH3’ methods
      • ‘electronics.ChargeDensity’ class
      • The ‘plot.plot_ECHG()’ function
    • Elastic Properties
      • ‘crystal_io.Crystal_output.get_elatensor()’ method
      • ‘elastics’ module
      • Plot
      • ‘plot.plot_elastics3D()’ and ‘plot.plot_elastics2D()’ functions
    • Electronic Structure
      • ‘read_electron_band()’ and ‘read_electron_dos()’ methods
      • ‘electronics’ module
      • ‘plot.plot_electron_bands’ function
      • ‘plot.plot_electron_doss’ function
      • ‘plot.plot_electron_banddos’ function
    • Fermi Surface
      • The ‘read_Fermi_surface()’ method
      • The ‘electronics.FermiSurface’ class
      • Visualization
    • Phonons
      • I/O methods in ‘crystal_io.Crystal_output’
      • The ‘phonons’ module
      • The ‘PhononBandDOS’ class
      • Functions in the ‘plot’ module
    • Relativistics (2c-SCF)
      • The ‘read_relativistics’ method
      • The ‘relativistics’ module
      • The ‘plot_relativistics2D’ function
    • Spectra
      • XRD spectra
      • IR spectra
      • Raman spectra
      • The ‘Raman’ class
    • Lattice Dynamics 1: Harmonic Approximation
      • Instantiation
      • File I/O
      • Restart calculation
      • Thermodynamics
    • Lattice Dynamics 2: Quasi-Harmonic Approximation
      • Basic thermodynamic properties
      • Restart QHA calculations
      • Other thermodynamic properties
      • Anisotropic lattice expansions
    • TOPOND
      • The ‘read_topond()’ method
      • The ‘topond’ module
      • The ‘plot_topond2D’ function
    • Thermoelectric Transport Properties
      • The ‘read_transport()’ method
      • The ‘transport’ module
      • The ‘plot_transport_tensor()’ method
  • Tutorials and Workflow
  • API Docs
    • Submodules
      • CRYSTALpytools.adsorb module
      • CRYSTALpytools.calculate module
      • CRYSTALpytools.convert module
      • CRYSTALpytools.crystal_io module
      • CRYSTALpytools.elastics module
      • CRYSTALpytools.electronics module
      • CRYSTALpytools.execute module
      • CRYSTALpytools.geometry module
      • CRYSTALpytools.phonons module
      • CRYSTALpytools.plot module
      • CRYSTALpytools.relativistics module
      • CRYSTALpytools.spectra module
      • CRYSTALpytools.thermodynamics module
      • CRYSTALpytools.topond module
      • CRYSTALpytools.transport module
    • Externals
      • CRYSTALpytools.io.phonopy module
      • CRYSTALpytools.io.xcrysden module
    • Developers
      • CRYSTALpytools.base.basisset module
      • CRYSTALpytools.base.crysd12 module
      • CRYSTALpytools.base.dump module
      • CRYSTALpytools.base.extfmt module
      • CRYSTALpytools.base.inputbase module
      • CRYSTALpytools.base.output module
      • CRYSTALpytools.base.plotbase module
      • CRYSTALpytools.base.propd3 module
  • How to Cite CRYSTALpytools
    • General Structure and Usage
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