Package LAMMPS

[CJ-Wright]

@conda-forge/pyiron any interest in putting in a LAMMPS recipe?

[jan-janssen]

@CJ-Wright we have a LAMMPS recipe at https://github.com/pyiron/lammps but I never managed to build it on Windows.

[CJ-Wright]

Hmm ok, you could skip the windows build on conda-forge.

[jan-janssen]

@CJ-Wright I give it a shot on the weekend, but maybe you can tell me how to hash a specific tag from a git repository, so it is compatible to the conda forge build process. I know how to do it for static downloads, but is it also possible for git checkouts? Like in https://stackoverflow.com/questions/22546878/possible-to-do-conda-build-from-github-branch

[CJ-Wright]

Can you use the tarball from github? https://github.com/lammps/lammps/releases

[jan-janssen]

@CJ-Wright I could not resist ;-)

[jan-janssen]

The recipe https://github.com/conda-forge/staged-recipes/pull/5790 passed the tests and can be merged. Still I am not sure if conda-forge is the right place for these codes. For example we have quite a few C, C++ or Fortran codes which we use as part of our research and which we interface in http://pyiron.org but for now we host them on our own conda channel:

• https://github.com/pyiron/atat
• https://github.com/pyiron/ovito
• https://github.com/pyiron/atomsk
• https://github.com/pyiron/randspg

All these tools are useful for atomistic simulation with a particular focus on solid states. After migrating lammps the rest should be simple.

[CJ-Wright]

We'd be more than happy to have the other projects, too! Conda has a specialty in working with C, C++ and Fortran codes.

[jan-janssen]

@CJ-Wright I guess we can close this issue now as Lammps is merged https://github.com/conda-forge/staged-recipes/pull/5790 - I am going to create the pull requests for the other packages in the upcoming weeks, now that I know how to structure them.

[CJ-Wright]

Great! Thank you very much!