Metadata-Version: 2.1
Name: vaspvis
Version: 0.0.7
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.
        
        # 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.
        
        
        # vaspvis.core.band
        
        ## `class Band()`
        
        Method for constructing and plotting band structures from VASP calculations.
        
        ```python
        plot_plain(ax, color='black', linewidth=1.25)
        ```
        <img src="./img/band/plain_band.png"  width="600" height="450">
        
        
        ```python
        plot_spd(self, ax, scale_factor=5, order=['s', 'p', 'd'], color_dict=None, legend=True, linewidth=0.75, band_color='black')
        ```
        <img src="./img/band/spd_band.png"  width="600" height="450">
        
        ```python
        plot_orbitals(self, orbitals, ax, scale_factor=5, color_dict=None, legend=True, linewidth=0.75, band_color='black')
        ```
        <img src="./img/band/orbital_band.png"  width="600" height="450">
        
        ```python
        plot_atom_orbitals(self, atom_orbital_pairs, ax, scale_factor=5, color_dict=None, legend=True, linewidth=0.75, band_color='black')
        ```
        <img src="./img/band/atom_orbital_band.png"  width="600" height="450">
        
        ```python
        plot_atoms(self, atoms, ax, scale_factor=5, color_dict=None, legend=True, linewidth=0.75, band_color='black')
        ```
        <img src="./img/band/atom_band.png"  width="600" height="450">
        
        ```python
        plot_elements(self, elements, ax, scale_factor=5, color_dict=None, legend=True, linewidth=0.75, band_color='black')
        ```
        <!--<img src="./img/band/element_band.png"  width="450" height="450">-->
        
        ```python
        plot_element_orbitals(self, element_orbital_pairs, ax, scale_factor=5, color_dict=None, legend=True, linewidth=0.75, band_color='black')
        ```
        <!--<img src="./img/band/element_orbital_band.png"  width="450" height="450">-->
        
        ```python
        plot_element_spd(self, elements, ax, order=['s', 'p', 'd'], scale_factor=5, color_dict=None, legend=True, linewidth=0.75, band_color='black')
        ```
        
        # vaspvis.core.dos
        
        ## `class Dos()`
        
        Method for constructing and plotting the density of states from VASP calculations.
        
        ```python
        plot_plain(ax, linewidth=1.5, fill=True, alpha=0.3, sigma=0.05, energyaxis='y')
        ```
        <img src="./img/dos/plain_dos.png"  width="1050" height="425">
        
        ```python
        plot_spd(ax, order=['s', 'p', 'd'], fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_dict=None)
        ```
        <img src="./img/dos/spd_dos.png"  width="1050" height="425">
        
        ```python
        plot_orbitals(ax, orbitals, fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_dict=None)
        ```
        <img src="./img/dos/orbital_dos.png"  width="1050" height="425">
        
        ```python
        plot_atom_orbitals(ax, atom_orbital_pairs, fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_dict=None)
        ```
        <img src="./img/dos/atom_orbital_dos.png"  width="1050" height="425">
        
        ```python
        plot_atoms(ax, atoms, fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_dict=None)
        ```
        <img src="./img/dos/atom_dos.png"  width="1050" height="425">
        
        ```python
        plot_elements(ax, elements, fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_dict=None)
        ```
        <!--<img src="./img/dos/elements_dos.png"  width="1050" height="425">-->
        
        ```python
        plot_element_orbitals(ax, elements, orbitals, fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_dict=None)
        ```
        <!--<img src="./img/dos/elements_orbitals_dos.png"  width="1050" height="425">-->
        
        ```python
        plot_element_spd(ax, elements, order=['s', 'p', 'd'], fill=True, alpha=0.3, linewidth=1.5, sigma=0.05, energyaxis='y', color_dict=None)
        ```
        <!--<img src="./img/dos/elements_spd_dos.png"  width="1050" height="425">-->
        
        ```python
        plot_layers(ax, ylim=[-6, 6], cmap='magma', sigma=5)
        ```
        <!--<img src="./img/dos/layer_dos.png"  width="1050" height="425">-->
        
        
        
        
        
        
        
        
        
        
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