Metadata-Version: 1.2
Name: XtraCrysPy
Version: 0.7.4
Summary: A Python tool for visualizing atomic systems and properties of condensed matter.
Home-page: https://github.com/sassafrass6/XtraCrysPy
Author: Frank T. Cerasoli
Author-email: ftcerasoli@ucdavis.edu
License: UNKNOWN
Description: # 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
        
Platform: Unix
Requires-Python: >=3.8
