Matthias Krack

Does the set of `MPI_LIBS` (or `OPENMPI_LIBS`) include `-lmpi_cxx`? You may check `tools/toolchain/install/toolchain.env` for this. If I am not mistaken, there is no test using the OpenMPI installation from the...

What's about having just two different font colours for the ${\large\sf\color{#1994CE}normal}$ and ${\large\sf\color{#98CEE8}expert}$ keywords in the list of keywords, e.g. a slightly faded (lighter) blue font for the expert keywords...

I can reproduce the issue with cp2k-2023.1 as well as with the current cp2k trunk version. It seems the runs always segfault around [line 252](https://github.com/cp2k/cp2k/blob/master/src/qs_moments.F#L252) qs_moments.F. Maybe, @edditler could have...

The DFT+U approach of Liechtenstein is not yet implemented in CP2K/QS (DFT module Quickstep). This is still on my to-do list. A separate U and J treatment is only available...

@mattatlincoln Great to learn about that. Looking forward to the PR.

No need to download or git-clone DBCSR separately. DBCSR comes with CP2K as a submodule using ``` git clone --recursive https://github.com/cp2k/cp2k.git cp2k ```

I suggest to perform a fresh checkout/clone and to start the installation from scratch, e.g by ``` git clone --recursive -b support/v2023.1 https://github.com/cp2k/cp2k.git cp2k cd cp2k source arch/Linux-gnu-x86_64.psmp make -j...

@drhpc Sorry, I missed that. I also recommend to build only one VERSION target at a time and to ignore the aliases `popt` and `sopt` which will launch `psmp` and...

A `psmp` build generates always a `cp2k.psmp` binary and a link `cp2k.popt` to it, likewise for `ssmp`. The code checks the extension of the binary at runtime and limits for...

It is difficult to predict the effect of such a change. It might fix the build in one environment, but might cause new problems in another one. I suggest that...