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hfp / xconfigure

High-Performance configuration patterns and recipes.
BSD 3-Clause "New" or "Revised" License
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Feature Request #22

Closed lfgan closed 2 years ago

lfgan commented 3 years ago

Hello Hans, I like your CP2K xconfigure very much, and I have been deployed your version CP2K in my cluster for my group. Recently, I found the Pole EXpansion and Selected Inversion (PEXSI) may help improved the CP2K performance. Could you add this package to your xconfigure? I aware it may take time and hard work, so any change and advise I will be very appreciate.

Best Regards, Linfeng

hfp commented 3 years ago

Thank you for your request, Linfeng!

Your request sounds reasonable, and I will implement it very soon (at the very begin of 2021).

Best wishes, Hans

hfp commented 2 years ago

Unfortunately, PEXSI itself has dependencies making this request quite some effort. I recommend relying on CP2K's toolchain. The latter is just fine using all Intel Libraries such as Intel MKL or Intel MPI. However, it uses GNU Fortran rather than Intel Fortran. I will defer support for PEXSI and rather focus on supporting Intel NextGen Fortran compiler or incorporating support for the latter into CP2K's toolchain.