New feature request

[iamid0]

New feature request

[hfp]

Thank you for your request!

For the recipe published here, I am aiming to cover most workloads that are possible with CP2K and also include optional libraries in particular when improving performance of general workloads and benchmarks.

Please confirm, if your use of CP2K depends on the above libraries or if you just aim for completeness. For the latter case, I would like to point you to the official install instructions providing comprehensive options to build your desired CP2K.

So far, I am recommending GNU Fortran for building CP2K (even with the XCONFIGURE recipe). However, I am aware that recipes for library dependencies published here are performance oriented and the way they are built can make a difference.

[iamid0]

Thanks for your quick reply.
I just aim for some kind of completeness.
I will refer cp2k official site for further instruction.
Thank you all the same.

[hfp]

Thank you!

The reason for my response was also because CP2K is about to finish and maintain another recipe based on Spack (and may migrate completely to Spack when the recipe is ready). Therefore, I have to narrow the purpose of XCONFIGURE for CP2K (or stay at least very focused on performance and benchmarks) in order to provide an actual benefit or differentiation. Even that will still raise the question why not contributing to CP2K's Spack recipe in the first place? Anyhow, this question must be answered on my side going forward.