Gabriel Gerez

Running solvent in MPI doesn't change the update, and cant converge

2

While running calculations for #458 I found out that in both the master version of the code and in the newer version from #458 running Solvent in MPI does not...

Excited states solver

2

Implementing the Excited states solver. This is a re-make of #395 with better structure and is rebased on the changes introduced in #435, which needs to be merged before this...

Installing in mac

1

Documentation should have an example of installing in one of the new M1 mac processors with arm architecture. Following @robertodr @bjorgve and @Christian48596 i used this command to build MRChem...

Cannot run without input

6

I would expect that MRChem could be run without input so that a dummy empty calculation can be run. This would be useful for debugging or test runs where the...