Upcoming CP2K Release 2026.1

[oschuett]

Hi Everybody,

just a quick reminder that we are continuing our tradition of making a release between Christmas and New Year.

So, please merge your changes in time.

[alazzaro]

Question: are you going to remove the DBCSR submodule?

[oschuett]

Yes, that's the plan. All CI tests (except Spack) will rely on toolchain/scripts/stage9/install_dbcsr.sh

[alazzaro]

OK, then I can confirm that there will be a new DBCSR release, likely on Monday, and then you can include it in CP2K. I will also remove all PACKAGE files.

What's the procedure for the Spack inclusion? @RMeli maybe?

[RMeli]

The CP2K Spack package supports both the Makefile and CMake build system, but I can only speak for the latter (which is the default build system in the Spack package since version 2023.2). For the CMake build system dbcsr is already an external dependency. Once DBCSR is released, I can add the new version to the DBCSR Spack package, and then add the necessary constraints in the CP2K package (if any).

[alazzaro]

New DBCSR release is out (https://github.com/cp2k/dbcsr/releases/tag/v2.9.0).
At the end, I decided to keep the PACKAGE files...

[oschuett]

Awesome!

At the end, I decided to keep the PACKAGE files...

I'm also planning to keep the PACKAGE files so that we can continue to use the public field to limit the visibility of modules.

[zhangzhangyida98-cloud]

Hope you’re having a great break, Teacher! I was wondering, do you know when CP2K might add the function to calculate Electronic Circular Dichroism (ECD) spectra? I’m really excited about that!

[fstein93]

Right now, there is no capacity to add the feature from our side and the authors of the respective papers have not opened a PR, yet.

[Growl1234]

Hi devs, just a doubt about why the pre-compiled ssmp file was not uploaded to the release page as before. Thanks for your reply!
By the way, is there any plans about k-points implementations mentioned in issue #225 ? (except for HFX, which has had RI-HFXk since 2024.1)

[oschuett]

Hi devs, just a doubt about why the pre-compiled ssmp file was not uploaded to the release page as before.

We're still working on the pre-compiled binary. Unfortunately, it has become increasingly difficult to statically link CP2K due to its growing number of dependencies.

We'll leave a post here when the binary is ready.

[oschuett]

The static binary for CP2K 2026.1 is now available:

https://github.com/cp2k/cp2k/releases/download/v2026.1/cp2k-2026.1-Linux-gnu-x86_64.ssmp