Skip to main content

A highly flexible and customizable library for visualizing electronic structure data from VASP calculations

Project description

vaspvis

A highly flexible and customizable library for visualizing electronic structure data from VASP calculations.

Documentation Status

Installation

pip install vaspvis

Loading Data

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

s, p, d Projected Band Structure

Orbital Projected Band Structure

Atom-Orbtial Projected Band Structure

Atom Projected Band Structure

Plain Density of States

s, p, d Projected Density of States

Orbtial Projected Density of States

Atom-Orbtial Projected Density of States

Atom Projected Density of States

Project details


Release history Release notifications | RSS feed

Download files

Download the file for your platform. If you're not sure which to choose, learn more about installing packages.

Source Distribution

vaspvis-0.1.0.tar.gz (2.3 MB view hashes)

Uploaded Source

Supported by

AWS AWS Cloud computing and Security Sponsor Datadog Datadog Monitoring Fastly Fastly CDN Google Google Download Analytics Microsoft Microsoft PSF Sponsor Pingdom Pingdom Monitoring Sentry Sentry Error logging StatusPage StatusPage Status page