CP2K version 2023.1 released

[Ole Schütt]

Dear CP2K users,

we are pleased to announce the release of the CP2K version 2023.1.

The CP2K source tarball can be downloaded from:

  https://github.com/cp2k/cp2k/releases/tag/v2023.1

A container image is available on Docker Hub:

  https://hub.docker.com/r/cp2k/cp2k/tags

Pre-compiled binaries are still in the making and will be uploaded soon.

Further information about Git access and Linux distros can be found at:

  https://www.cp2k.org/download

The corresponding input description can be browsed at:

  https://manual.cp2k.org/cp2k-2023_1-branch/index.html

For a list of major changes with respect to the previous CP2K version see:

  http://www.cp2k.org/version_history

We invite you to report any issue here on this list. In case of a confirmed bug please file it at:

  https://github.com/cp2k/cp2k/issues

The CP2K web page is extended and improved continuously. It includes many tutorials (e.g. how-to compile CP2K) and an FAQ page:

  https://www.cp2k.org/howto
  https://www.cp2k.org/faq

Developers and users interested in contributing to CP2K may find further information at:

  https://www.cp2k.org/dev

We hope that you will enjoy this new release and wish you a Happy New Year!

The CP2K developers team

[Victor Volkov]

Dear Ole:

good evening.

Thank you.

The update is mesmerizing - RAMAN is possible... WOW !

I have compiled the update under CYGWIN without any problem.

Everything went perfect!

There are two minor issues which I am observing since version 7.1.

Apparently,

regardless CP2K reports that FFTW3 is well-installed and correctly linked (upon the compilation),

still, CP2K cannot operate with the package.

This is not critical because the package switches for FFTSG to ammend.

Additionally,

regardless CP2K reports that LIBINIT is alright and properly linked (no complains upon the compilation),

still, the package cannot adopt the certified library - a simple test job fails.

I attach the ARCH file

and

the fail-test to compute a single water molecule.

Would you and your colleagues comment - I be very thankful.

Regardless, these minor technical issues,

the 2023.1

and the guide to install

are fantastic !!!

I wish you and the team happy New Year.

:-)

Sincerely,

Victor

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