GPAW will eventually undergo a major change in the internals and user interface. Additionally, the format of files written by GPAW is changing. For example, the new dipole moment files differ slightly from the old, but new GPAW will be able to parse both (see https://gitlab.com/gpaw/gpaw/-/merge_requests/2889). I believe there is a similar situation with `.gpw` files. rhodent relies on gpaw for - MPI - The KohnShamDecomposition - Unit conversions - Calculating density related things (DensityCalculator and Voronoi) - Parsing time-dependent wave functions from GPAW - Parsing dipole moment files written with GPAW For the MPI, KohnShamDecomposition, and unit conversions, it would be good not to rely on GPAW (see #21). But these features might go unchanged through the new version. For the density related things, the new GPAW internal structure will break rhodent. We will need to adapt to this. For parsing of other output files, the location of the parsing functions in GPAW will probably change, but other than adapting to it I don't think there will be a problem. Rhodent also supports custom time-dependent perturbations from gpaw ( `gpaw.lcaotddft.laser.Laser`). I think this interface will stay unchanged but I'm guessing that they will change the namespace (maybe `lcaotddft` -> `rttddft`). ## Actions - [ ] First, fix the rhodent dependency on GPAW to the "old" version. Since the new version of GPAW is not released yet, I don't know if they have settled on what they will call the new version. So we cannot do this yet. - [ ] Second, we should adapt rhodent to the new GPAW interface and fix the dependency to new GPAW only.