Openkim models packaging with guix

OpenKIM
1

Hi all!

I’m packaging LAMMPS and OpenKIM with Guix (https://guix.gnu.org/).

I have functional LAMMPS and KIM-API packages which we have tested on our HPC clusters but I have a problem to package the OpenKIM models.

I understand there are versions for the different models. Can previous versions of models be accessed, as in tagged releases on a git repository ? If a model evolves, can the previous version still be accessible ? Even if the older version is erroneous, for reproducible science this is important and a requirement for Guix packaging.

Is there a repository where we can get a fixed state bundle of all the models ?

If we can have that, I can offer a package of the models with Guix in the same way as it done for Debian, Ubuntu and other package manager systems.

Thanks!

2

Hi oliuga,

Thanks for working on a set of Guix binaries.

Yes, we have a release download page with fixed archives for the kim-api and openkim-models packages:

https://openkim.org/kim-api/previous-versions/
https://s3.openkim.org/archives/collection/

The openkim-models snapshots include only the most current version of a model at the time. However, older versions (that are compatible with the kim-api version) can be installed alongside the newer versions. There are various ways that this could be done. You can always get an archive of any OpenKIM model version from its standard download link:

For example, for the EAM_Dynamo_Ackland_Tichy_Ag__MO_212700056563_004 model, you can use the url:

https://openkim.org/download/EAM_Dynamo_Ackland_Tichy_Ag__MO_212700056563_004.txz

This url format should work for any model of interest.

If you need additional information/help, please let us know.

Thanks,

Ryan

3

Hi Ryan,

Thanks, that’s great. I’ll look into it asap and let you know. We should have full Guix packages pretty soon.

Cheers,

Oliver