Which Docker Images do we need?

[jan-janssen]

As already mentioned in #23 (comment) while I previously suggested to have more images I guess it should be fine to reduce the number of images:

• pyiron/base - which includes - pyiron_base
• pyiron/lammps - which is based on pyiron/base and additionally includes pyiron, nglview and lammps.
• pyiron/pyiron - which is based on pyiron/lammps and additionally includes sphinx and gpaw.

In addition we should include Dockerfiles for all images used on the internal server, especially the TEM and DAMASK examples.

[max-hassani]

Yes, may be those three are sufficient. Pyiron/pyiron includes both sphinx and gpaw. So I guess there would be no need to include two additional images. But it depends on the feedback of the users. I am fine with removing the extra images.

[max-hassani]

I will include an experimental image (including: temmeta, pyprismatic, match-series, and pyxem). But shall it be based on pyiron/base or pyiron/pyiron? In the case of later, the user have full simulation capabilities and experimental post-processing.

[jan-janssen]

Ideally the experimental part would be based on pyiron/base if this is not possible of if you plan to couple DAMASK and LAMMPS then pyiron/lammps should be sufficient. I just want to make sure that the Docker containers we build here are also the ones used in the MPIE Docker server.

[max-hassani]

Our DAMASK example is coupled with LAMMPS, so pyiron/lammps would be suitable. In the experimental case, we do not have so far a simulation and experimental post-processing coupled. So in this case, pyiron/base would also be sufficient.

[jan-janssen]

Can you add the two Docker images for experimental and DAMASK?

[max-hassani]

Sure, I am now in a meeting. I will add them just after the meeting.

[jan-janssen]

@muh-hassani Can you tell me which of the pyiron Docker Images you are currently using?

[max-hassani]

@jan-janssen I use pyiron/base, pyiron/md and pyiron/damask. But I believe it will be good to have pyiorn/pyiron which included sphinx and GPAW as well.

[max-hassani]

@jan-janssen I also use pyiron/experimental.

[max-hassani]

@jan-janssen I have started a branch to address this issue.

[max-hassani]

So I will remove the branch that I was working on.

[jan-janssen]

Sorry I did not realise you were working on the same issue.