Get the code ============ .. if/when BigDFT is added to machines as a module, we can add a statement like the following .. BigDFT is already available as a module on ... .. to be changed after the migration to git BigDFT is available on Launchpad_, from where it can be downloaded as a tar file or via bzr using the command ``bzr branch lp:bigdft``. .. _Launchpad: https://launchpad.net/bigdft Install the code ================ Install via Docker ------------------ BigDFT may be installed via Docker, see instructions here_. .. _here: https://hub.docker.com/r/bigdft/sdk// .. todo:: insert some basic information about Docker Install from sources -------------------- .. toctree:: :maxdepth: 2 installation Run the code ============ We recommend running BigDFT using a jupyter notebook. Various features have been implemented in PyBigDFT for the straightforward pre- and post-processing of calculations, as demonstrated in these tutorials: :ref:`pybigdft:pybigdft_tutorials`, with further examples available on github_. .. _github: https://github.com/luigigenovese/BigDFT-nb .. todo:: add some brief text and a link to explain what a jupyter-notebook is; tips for using notebooks remotely (link to script); how to run without using a notebook, i.e. the key ingredients of a calculation and where to find variables - should be at a very basic level. Frequently encountered problems =============================== .. todo:: add here any problems (and how to avoid them) which occur on a frequent basis