Skip to main content
Warning: You are using the test version of PyPI. This is a pre-production deployment of Warehouse. Changes made here affect the production instance of TestPyPI (
Help us improve Python packaging - Donate today!

Integrate DFT data

Project Description

Basic Overview

Let’s say you have a folder with VASP output and you want to get a Fourier representation of the electron bands. You would simply type in the command line, dftintegrate -vasp -fit. If the files it needs are not there it will try to generate them.

One may also look at the code to see how to use it and import the modules to write their own main.

Note on kmax and KPOINTS

Because we are creating a fit out of data points we run up against the Nyquist frequency, meaning we can only have so high of a frequency based on how many data points. For this this reason the kmax variable exists. It is pulled from the KPOINTS file. The problem is the VASP user has a few ways of formatting their KPOINTS file. If the fourth line is the specification of the size of kgrid ie 12 12 12 then everything will work fine. If not the user will need to make their KPOINTS file look like that or they can make kmax.dat. If 12 12 12 was the grid than kmax = ceil(12/(2*sqrt(3))). dftintegrate automatically uses files if they exist so creating it will work.

Release History

This version
History Node


History Node


History Node


Download Files

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

Filename, Size & Hash SHA256 Hash Help File Type Python Version Upload Date
(3.0 kB) Copy SHA256 Hash SHA256
Source None Apr 20, 2015

Supported By

Elastic Elastic Search Pingdom Pingdom Monitoring Dyn Dyn DNS Sentry Sentry Error Logging CloudAMQP CloudAMQP RabbitMQ Heroku Heroku PaaS Kabu Creative Kabu Creative UX & Design Fastly Fastly CDN DigiCert DigiCert EV Certificate Google Google Cloud Servers DreamHost DreamHost Log Hosting