Metadata-Version: 2.1
Name: vaspvis
Version: 0.1.1
Summary: A highly flexible and customizable library for visualizing electronic structure data from VASP calculations
Home-page: https://github.com/DerekDardzinski/vaspvis
License: MIT
Description: # vaspvis
        A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.
        
        [![Documentation Status](https://readthedocs.org/projects/vaspvis/badge/?version=latest)](https://vaspvis.readthedocs.io/en/latest/?badge=latest)
              
        
        # Installation
        
        ```bash
        pip install vaspvis
        ```
        
        # Loading Data
        
        
        ```python
        from vaspvis import Band, Dos
        
        # Non-HSE Calculation (plain band structure)
        bs = Band(folder='path to vasp output folder')
        
        
        # Non-HSE Calculation (projected band structure)
        bs_projected = Band(folder='path to vasp output folder', projected=True)
        
        # HSE Calculation (plain band structure)
        bs_hse = Band(
            folder='path to vasp output folder',
            hse=True,
            kpath='GXWLGK', # Path used in calculation
            n=30, # Number of points between with high symmetry points
        )
        
        # HSE Calculation (projected band structure)
        bs_hse = Band(
            folder='path to vasp output folder',
            projected=True,
            hse=True,
            kpath='GXWLGK', # Path used in calculation
            n=30, # Number of points between with high symmetry points
        )
        
        # Density of states (projected or non-projected)
        dos = Dos(folder='path to vasp output folder')
        ```
        
        **Important Note:** For spin projected orbitals you must load the spin up and spin down chanels separately using the `spin = 'up'` or `spin = 'down'` options with loading data. Default is `spin = 'up'`. An example of a spin projected band plot is coming soon.
        
        
        # Examples
        
        ## Plain Band Structure
        <img src="./img/band/plain_band.png"  width="600" height="450">
        
        ## s, p, d Projected Band Structure
        <img src="./img/band/spd_band.png"  width="600" height="450">
        
        ## Orbital Projected Band Structure
        <img src="./img/band/orbital_band.png"  width="600" height="450">
        
        ## Atom-Orbtial Projected Band Structure
        <img src="./img/band/atom_orbital_band.png"  width="600" height="450">
        
        ## Atom Projected Band Structure
        <img src="./img/band/atom_band.png"  width="600" height="450">
        
        <!--<img src="./img/band/element_band.png"  width="450" height="450">-->
        
        <!--<img src="./img/band/element_orbital_band.png"  width="450" height="450">-->
        
        
        ## Plain Density of States
        <img src="./img/dos/plain_dos.png"  width="1050" height="425">
        
        ## s, p, d Projected Density of States
        <img src="./img/dos/spd_dos.png"  width="1050" height="425">
        
        ## Orbtial Projected Density of States
        <img src="./img/dos/orbital_dos.png"  width="1050" height="425">
        
        ## Atom-Orbtial Projected Density of States
        <img src="./img/dos/atom_orbital_dos.png"  width="1050" height="425">
        
        ## Atom Projected Density of States
        <img src="./img/dos/atom_dos.png"  width="1050" height="425">
        
        <!--<img src="./img/dos/elements_dos.png"  width="1050" height="425">-->
        
        <!--<img src="./img/dos/elements_orbitals_dos.png"  width="1050" height="425">-->
        
        <!--<img src="./img/dos/elements_spd_dos.png"  width="1050" height="425">-->
        
        <!--<img src="./img/dos/layer_dos.png"  width="1050" height="425">-->
        
        
        
        
        
        
        
        
        
        
Platform: UNKNOWN
Description-Content-Type: text/markdown
