XtraCrysPy 0.7.6

A Python tool for visualizing atomic systems and properties of condensed matter.

XtraCrysPy

A Python tool for visualizing atomic systems and properties of condensed matter.

Features:

• Plot molecular systems with minimal setup
• Plot systems from DFT input- or output- files
• Interact with the system to caluclate distances, angles, or receive atomic information
• Display relaxation steps from QE relax output files
• Display reciprocal space features
• Plot real space iso-surfaces (charge density, etc)
• Plot reciprocal iso-surfaces (Fermi surface, spin-texture, etc)
• Band structure and DoS plots from QE or PAOFLOW data
• Electron Transport plots from PAOFLOW data

Supported File Types:

• Quantum ESPRESSO input or output
• POSCAR
• CIF (in progress)
• XSF
• BXSF (coming soon)

Requirements:

• python 3.8
• numpy 1.19
• matplotlib 3.5
• fury 0.8

Installation (only use --user if you do not have permission to install python packages):

• python setup.py install
• python setup.py install --user

Usage:

Display an atomic model from inputfile, with the examples/main.py script: python main.py

Control Inputs: 'u' : Toggle UI visibility 'a' : Toggle Axis visibility SHIFT + 's' : Take snapshot CTRL + 'w' : Exit Arrow Keys : Rotate model SHIFT + Arrow Keys : Translate camera CTRL + Arrow Keys (+ SHIFT) : Rotate (or Translate) in smaller steps

See examples directory for crystal and Brillouin zone plotting:

From scratch: python caffeine.py python silicon_fcc.py

From inputfile (with main.py script): python main.py python main.py <bond_length>

From inputfile (programmatic): python SnTe_2D.py python example_cif.py python example_qe_in.py python example_poscar.py

Relax QE outputfile: python example_relax.py

Charge Density: python example_charge_density.py

Reciprocal Space: python example_BZ.py

Fermi Surfaces: python example_fermi_surface1.py python example_fermi_surface2.py python example_fermi_surface_clip.py python example_colored_fermi_surface.py python example_textured_fermi_surface_clip.py