[Wavepacket-ng-devel] Roadmap for next release

[Ulf L. <ul...@wa...>]

Hi,

with Wavepacket freshly released, I wanted to discuss the items for the
next version. You are all welcome to agree or disagree with any of the
points I raise here, and to priorize them, even if you do not implement
them. :)  You can also suggest your own priority items.

Two overarching ideas:

First, I originally had the idea of first fixing the framework ("alpha"
phase), then adding documentation and content ("beta" phase) and
finally having a useful program. I would like to slowly digress from
this plan. The reason is that, assuming moderate coding skills, the
current code is already useful for certain problems, and I would like
to see it adopted.

Second, I would like to use a model where we have a few big topics to
tackle, and when we have done something like three of them, we release.


Now the ideas:

*  Add direct diagonalization of a Hamiltonian.
   Ideally, this should also be folded into a "pseudo propagator"; if
   we manage to do so, the propagator scheme should be sufficiently
   general to work with everything we throw at it later.

*  Add basic operator algebra and manipulations
   The idea would be to be able to browse through a sum/product of
   simple operators and manipulate them. Low-hanging fruits would be to
   combine similar evaluations (e.g., multiple potentials) into a
   single one. Other issues are the manual truncation of potentials /
   kinetic energies, and the preparation of functions of operators
   (which we need for the split operator scheme)

*  Cleanup of Chebychev propagators.
   Besides tickets 59, 61, this includes everything that makes the use
   of Chebychev propagators incomfortable.

*  Build system upgrade
   That has been around for a while. Upgrade the build system to CMake.
   Along the way, build a dynamic library instead of a static one, add
   a deploy target, and maybe reduce dependencies (at the least the
   ones a user needs to compile against the library). The far goal
   would be to finally provide binary packages instead of requiring the
   user to compile everything from scratch.

*  Upgrade/move the tutorial.
   Ticket 63. Basically, the code can already do a lot of nice things,
   these need examples for documentation, preferably with a
   well-integrated documentation.

*  Add graphical output.
   We already did a scan a while ago, and wanted to use MathGL. The
   first step here would be to add it as an (optional!) dependency, and
   create a simple plotting observer. It may be restricted to one
   dimension and whatnot, the goal is to lay down the infrastructure
   for graphical output.


Ulf