[ase-users] Ab-initio toolkit with Singularity

[marc]

Dear ASE users,

I discovered a few weeks ago a pretty nice program call Singularity 
<http://singularity.lbl.gov/>. It permits to create containers (kind of 
virtual box) which can run on many platforms (desktop, HPC, cloud ...). 
I played with it and created a container that contains ASE and Siesta 
(the DFT program I use) and I manage to run it on the three platforms I 
mentioned previously. It is very comfortable since you don't need to 
worry to install the ab initio programs anymore once you have the recipe 
to build the container, whatever the platform is (as many of you 
probably know, this can be pretty difficult).

I think it can be very interesting, particularly for new users that have 
difficulties into installing the ab initio software like Siesta, GPAW 
... (ASE is not in itself difficult to install) which are already 
optimized. Furthermore, it permits also to create graphical interface 
using the jupyter notebook 
<https://jupyter-notebook.readthedocs.io/en/stable/index.html>, making 
ASE and ab initio softwares even easier to use for new user that are not 
comfortable with a shell. This interface can be directly accessible 
through the web using the capacity of the notebook 
<https://jupyter-notebook.readthedocs.io/en/stable/config_overview.html#notebook-server>.

You can download the recipes to build container for ASE + SIESTA 
<https://departments.icmab.es/leem/siesta/> + PySCF-NAO 
<https://github.com/cfm-mpc/pyscf/tree/nao> on the repository 
<https://gitlab.com/mbarbry/AbInitioToolkit> of the project. I also 
wrote a small description on this website 
<https://mbarbry.website.fr.to/Ab-initioToolkit/>.
If you want to see a live example of the possibility of the container, I 
created a notebook available online. But I will grant the access 
individually since the computer on which the calculations are running is 
not very powerful. If you want to have access to it, just write me an email.

It could be interesting to propose the recipes to build the containers 
directly on the ASE website if you think it is interesting. I believe 
that these containers can make the life much easier and improve the 
capabilities of ASE by providing ready to run ab initio packages.

Best regards,
Marc Barbry
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