Metadata-Version: 2.1
Name: XtraCrysPy
Version: 0.7.6
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)
        
        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:
        
          Display an atomic model from inputfile, with the examples/main.py script:
            python main.py <inputfile>
        
          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 <inputfile>
            python main.py <inputfile> <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
        
        
Platform: Unix
Requires-Python: >=3.8
Description-Content-Type: text/markdown
