BigDFT can be installed directly using a package manager or compiled from source.

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 \
  -v $PWD:/results  -w /results \
  bigdft/runtime:openmpi \
  mpirun -np 2 bigdft

Install via Conda

Conda is a cross-platform package and environment management system which can be used to install BigDFT on Linux platforms (Mac is not available due to compiler bugs). It can be used to install BigDFT:

conda install -c conda-forge bigdft-suite

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