Frederick Stein

Okay, the geometry did not change. But without knowing the actual method, noone can help you. Can you also provide the input file and the geometry?

The Fortran standard states that the intent of a pointer dummy argument refers to its association state, not to the data to which it points to. The same holds for...

I like the idea of switching to ALLOCATABLEs and try to ask other developers to replace POINTERs with ALLOCATABLEs whenever possible whenever I see obvious cases. Surely, we should try...

I added the support for COSMA's HIP backend. So, this issue is solved for now.

While grasping through the different documentations of MPI and the actual libraries (mostly OpenMPI), I have found that the mpif90 compiler is deprecated since OpenMPI version 1.7 (!) in favor...

While configuring OpenMPI, we have to [keep](https://github.com/cp2k/cp2k/blob/399e6db9ee1a21058cc4319e934d6c8fef1bc356/tools/toolchain/scripts/stage1/install_openmpi.sh#L68) the mpi1-compatibility because the currently employed versions of the libraries [PEXSI](https://pexsi.readthedocs.io/en/latest/download.html) and [PTScotch](https://www.labri.fr/perso/pelegrin/scotch/) depend on these symbols. The latest releases could solve this...

If you are interested in my current plans in this direction, check [this](https://github.com/fstein93/cp2k/projects/2). In general, I would like to introduce OOP because most MPI calls are bound to a single...

If it is just about compilation, it might work. But the executable does not run with all combinations of compilers and libraries (like MPICH with gcc 11, our common setup...

Another point would be to move on to Fortran 2008+TS29113/Fortran 2018 (Check [the implementation status of Gfortran](https://gcc.gnu.org/wiki/Fortran2018Status)). This will allow us to simplify some parts of our code (like storing...

@oschuett I know this post is rather old. But there is potentially a way out of this dependency issue: Fortran's submodules. Check [Steve Lionel's post on this topic](https://stevelionel.com/drfortran/2015/07/07/doctor-fortran-in-we-all-live-in-a-yellow-submodule/). There, he...