XtraCrysPy 0.7.3

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)

Fury currently has a bug with the cylinder routine, used for displaying bonds. Clone the forked fury reposity, from my GitHub, and check out the glyph_orientation branch (https://github.com/Sassafrass6/fury/tree/glyph_orientation)

Requirements: - python 3.8 - numpy 1.19 - matplotlib 3.5 - [fury 0.8](https://github.com/fury-gl/fury)

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

Usage:

See examples/CrystalView for crystal and Brillouin zone plotting:

From scratch:

python caffeine.py python silicon_fcc.py

From inputfile (with main.py script):

python main.py <inputfile> python main.py <inputfile> <bond_length>

From inputfile (programmatic):

python SnTe_2D.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

See examples/PlotTools for QE and PAOFLOW plotting functions:

Close windows to advance plot script

python example01_qe.py python example01_pao.py