Taillefumier Mathieu

> > The problem is that cp2k use assert statements for checking the validity of functions parameters > > That is fine as long as cp2k distinguishes between: > >...

I do not think it is urgent in any way. Keeping these tests is very useful and having a cp2k_assert can be more explicit than the single assert. If the...

Hi geng, You can try cp2k master if you want to test lda+U+cp2k+sirius. The necessary code was merged during the summer.

We can close this issue as there is no contribution to force and stress coming from SO interaction alone.

A factor 2 was missing in the calculation of the kinetic energy (the one-electron contribution). q-e-sirius now works fine for U \neq 0 V = 0. U+V is still giving...

Should be fixed by PR #788. The mistake was a factor 2.0 during the calculation of the hubbard U contribution to the hubbard potential. The generalized version of Hubbard (reduce...

We have everything for building cp2k containers with spack. If you want we could include them in the cp2k repo and then adding a test to the dashboard becomes probably...

Perfect. Then i will prepare a PR with the necessary files.

hi @oschuett, I am actually simplifying things a lot. I can get a pr fixing all these issues open in 30 minutes or so.

I also simplified the part of the python script generating the docker files. I would appreciate if you can review the changes in details. Let me open the PR.