For a related discussion see electronic-structure/SIRIUS#621
Over the past few weeks we've been adding conda packages for spla, spfft and sirius and I'm now in the process of integrating them into the cp2k one.
COSMA may be somewhat of a fringe case for conda since conda binaries are unlikely to be run on really large-scale machines (for maximum performance you would compile it yourself) but it could still be useful for reproducibility and quick testing.
Once could start with a MPI-only build which I think would be straightforward; it is also possible to create GPU-enabled conda packages but there is little documentation, so this would probably better be left to a later stage.
Let me know what you think!
For a related discussion see electronic-structure/SIRIUS#621
Over the past few weeks we've been adding conda packages for spla, spfft and sirius and I'm now in the process of integrating them into the cp2k one.
COSMA may be somewhat of a fringe case for conda since conda binaries are unlikely to be run on really large-scale machines (for maximum performance you would compile it yourself) but it could still be useful for reproducibility and quick testing.
Once could start with a MPI-only build which I think would be straightforward; it is also possible to create GPU-enabled conda packages but there is little documentation, so this would probably better be left to a later stage.
Let me know what you think!