BigDFT-suite

The BigDFT-suite project regroups the packages which are needed to install, run and employ the BigDFT code for production calculations. BigDFT is a program for performing Density Functional Theory calculations on a wide class of systems. A broad overview of the code is available on the main website. The documentation here will guide you from installing the code to using it for scientific studies.

Overview

• Available Functionalities

• The BigDFT-suite Package
  • Native packages
  • Upstream packages
  • Optional packages
  • Build System

• Publications
  • Talks
  • Citing BigDFT

• License

Basic Usage

• Installation
  • Install via pip
  • Install via Docker
  • Install via Package Mangers
  • Install from Source
  • Remote Compilation

• Quick Start - From Python

• Quick Start - Command Line

User Guide

• User Guide
  • Environment Variables
  • BigDFT Training Lessons
  • Tutorials
  • Lessons and Workflows

• PyBigDFT API

Developer

• BigDFT-suite manifesto
  • How to use git (for this project)
  • Choose the correct package in which to insert the developments
  • Read the coding rules
  • Create a test for the functionality
  • Continuous Integration Runners
  • Build and improve the BigDFT-suite’s documentation
  • Document the API of the high-level routines
  • PyBigDFT Development Concepts

• Futile API

Old Website

The documentation is under construction and some content is still available from the old website. See the link old website.

Indices and tables

• Index

• Module Index

• Search Page