Ole Schütt

Unfortunately, one can not simply _add support_ for JupyterLab, because appmode is very tighly integrated with the classical UI. Instead it would require a full rewrite of appmode, for which...

Sorry for the late reply. Currently, the hiding happens [via CSS](https://github.com/oschuett/appmode/blob/master/appmode/appmode_bottom.css#L6). So, one would have to in introduce additional CSS classes to differentiate between the code cells to hide and...

Sorry for the late reply. Appmode [uses CSS](https://github.com/oschuett/appmode/blob/master/appmode/appmode_bottom.css#L6) to hide the code cells. This could certainly be extended to also hide Markdown cells. Then you could use [IPython's display](https://ipython.readthedocs.io/en/stable/api/generated/IPython.display.html) to...

I agree that you should keep rocBLAS as long as there are performance benefits to it. However, maybe you could still add support for hipBLAS alongside? It would allow me...

I also spent an hour yesterday trying to build rocBLAS for Cuda - without success so far. And even if we get it to work eventually, it will probably be...

Ok, then I'll use `lmax=4` for the Ubuntu regtests. I don't think we have to change the default in the toolchain as I can use the autotools which are just...

Hi @mbanck and @rathann, maybe you could have a look? Having the Fortran API packaged would greatly simplify the installation.

It seems the Fortran bindings for libint2 made it into [Debian](https://packages.debian.org/sid/amd64/libint2-dev/filelist), but are still missing from [Fedora](https://www.rpmfind.net/linux/RPM/fedora/devel/rawhide/x86_64/l/libint2-devel-2.1.0-10.fc31.x86_64.html).

I believe the culprit is the first option of the keyword [FORCE_EVAL / PW_DFT / PARAMETERS / PRECISION_GS](https://manual.cp2k.org/cp2k-9_1-branch/CP2K_INPUT/FORCE_EVAL/PW_DFT/PARAMETERS.html#PRECISION_GS), which was introduced in #1784. @mtaillefumier, could you please take a look.

Very interesting! My first guess would be an integer overflow. Could you try to capture a reproducer `.task` file by uncommenting [this line](https://github.com/cp2k/cp2k/blob/e33bbadb9d9f6768a154c73fb006d670571f5f6f/src/grid/ref/grid_ref_collocate.c#L196)? You'll also have to move up the...