Minimum Install Walkthrough

This install was performed on Ubuntu 20.04 LTS running on WSL2 (Windows Subsystem for Linux 2).

Note

This guide will be valid for regular Ubuntu systems, while also providing support for Users in a Windows environment. For information on installing WSL2, see the Microsoft docs for WSL

Install from a Fresh system

These instructions were developed and verifed on a clean install, so for best results it may be worth considering such a system, if it is possible.

Steps

The following steps will prepare your system for a BigDFT install. This is a minimal list, meaning that several of the dependencies for these libraries are also dependencies for BigDFT.

  1. sudo apt update && sudo apt upgrade

  2. sudo apt install build-essential -y

  3. sudo apt install -y autoconf build-essential pkg-config gfortran libblas-dev liblapack-dev cmake libopenmpi-dev curl git

Note

Ensure that python launches python 3.

This can be done via the command: python --version

If this is not the case, it is recommended to use a virtual environment:

python3 -m venv venv

source venv/bin/activate

Otherwise python-is-python3 should solve the problem:

sudo apt install python-is-python3 -y

Once this is complete you are ready to install BigDFT. Start by following the basic install steps on the previous page:

git clone https://gitlab.com/l_sim/bigdft-suite.git
mkdir build
cd build
python ../bigdft-suite/Installer.py autogen
python ../bigdft-suite/Installer.py -f ../bigdft-suite/rcfiles/jhbuildrc build

Once the build is complete you should be able to continue with the tutorial pages, or your own projects!

If the build process fails, you may be able to find a solution to your problem on the Errors and Fixes page.