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sirius conda package on conda-forge? #621
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@AdhocMan Simon, if it starts from spla and spfft, can I ask you to have a look? |
I don't have any experience writing conda packages, but I'd certainly be happy to help.
And build.sh:
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thanks a lot @AdhocMan for preparing the recipe do you agree that I list you among the maintainers of the conda feedstock for spfft? |
Hi Leopold @ltalirz! Just out of my personal curiosity: why do you need Sirius package on Conda? Do you distribute CP2K/QE/SIRIUS packages for AiiDA users through Conda-forge? |
Hi Anton, thanks for asking. If you have the binaries of your code on conda-forge, you can e.g. publish a conda I've been discussing the conda question with @nicolamarzari already for some time and I personally think it would be very useful to have all MaX codes present on conda-forge - most of them already are: qe: https://github.com/conda-forge/qe-feedstock Missing are: I think this is particularly important for the MaX libraries - after all, the main reason for developing those is for other codes to use and build upon them, so let's make it easy to depend on them! Until we started here they were all missing: chess Finally, to come back to your question: Of course, this is also interesting from the AiiDA/Quantum Mobile perspective: For AiiDA, the conda package and its version could be recorded in the provenance graph, making it easy to re-run a specific workflow execution locally. Cheers, |
thanks a lot for taking this up, in particular @AdhocMan ! https://github.com/conda-forge/sirius-feedstock Next on my list is to enable the sirius switch in the cp2k conda package ;-) |
Hi guys, I was wondering whether there is interest in creating a conda package for sirius.
While a conda sirius won't get you optimal performance for your machine, the pre-built binaries make it much easier and faster for new prospective users to give it a try.
Most of the core Sirius dependencies already are on conda-forge; I guess one would just need to add spfft and spla.
There is even a way to build gpu-enabled packages, but I have no experience with this so far.
I'm happy to help with this but I'm sure I'll also need some advice from the maintainers on how to best build the libraries.
P.S. QE, cp2k, lammps, abinit, siesta, etc. are already on conda-forge.
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