CRYSTALpytools
Contents
Introduction
Structure
Installation
Create a conda/anaconda environment
Install CRYSTALpytools
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)
Charge Density
The ‘read_ECHG’ method
‘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
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
Thermodynamics
Lattice Dynamics 2: Quasi-Harmonic Approximation
Basic thermodynamic properties
Other thermodynamic properties
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
Developers
CRYSTALpytools.base.basisset module
CRYSTALpytools.base.crysd12 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
CRYSTALpytools
Tutorials and Workflow
Edit on GitHub
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Tutorials and Workflow
In developing…