Installation

BigDFT can be installed directly using a package manager or compiled from source. In general, the preferred installation way depends on the reason for the usage of the code. In a supercomputer, we advise to install from source first, in order to identify the correct installation environment, which would trigger the remote compilation approach.

For instructions of a minimal install for Ubuntu see Minimum Install Walkthrough. If you run into errors during the install process, you may be able to find a solution to your problem on the Errors and Fixes page.

There are also other installation methods, which are more adapted for local workstations and small laboratory clusters, which are listed below.

Install via pip

pip can be used to install the client version of BigDFT. The client version can’t be used to run actual calculations, but can be used to generate input files and perform postprocessing.

pip install PyBigDFT

Install via Docker

Docker is a virtualization platform that allows us to distribute BigDFT and all of its associated dependencies in a single container. The BigDFT container, along with detailed instructions, is available here.

sudo docker run -ti \
  -e OMP_NUM_THREADS=4 \
  -v $PWD:/results  -w /results \
  bigdft/runtime:openmpi \
  mpirun -np 2 bigdft

Install via Package Mangers

Conda is a cross-platform package and environment management system which can be used to install BigDFT on Linux / Mac platforms.

conda install -c conda-forge bigdft-suite

BigDFT packages are also available for the more HPC-centric Spack:

spack install bigdft-suite

and Guix-HPC.

Install from Source

Remote Compilation