Tammo van der Heide

Hi @blowfist, that is right, not all quantities are stored for all steps. The most important ones are accumulated in md.out, including e.g. structural information (together with geo_end.xyz), the temperature,...

@bhourahine We still have to derive expressions for the analytic energy gradients. Also, while restarts are possible, bandstructure calculations are not yet supported since it requires us to handle two...

> See some comments. Has this been run through all of the buildbot cases yet? @bhourahine Thanks for your comments, I will incorporate the feedback and get back to you....

@bhourahine Ready for a second look.

@bhourahine `env_dftb+/nag71-mpich4` fails on dpdevel with a seemingly unrelated `Incorrect data type C_PTR (expected INTEGER(int64)) for argument BASEPTR (no. 5) of MPI_WIN_ALLOCATE_SHARED`. If we ignore timeouts, the remaining cases are...

@bhourahine Rebased on main.

@bhourahine Rebased on main.

@bhourahine I addressed most of your comments (there are still some more of less trivial open discussions though) and rebased on main.

@bhourahine Rebased on main and ready to go from my side.

As far as I can see all `gemm` calls in the hybrid module can be replaced by either `hemm` or even `symm`. For now I'm focusing on the general $\mathbf{k}$-point...