Reexport things ?

[mfherbst]

I think it is customary for such umbrella packages to reexport functionality from the packages they depend on ... to essentially lower the barrier even more.

Not sure everything should be re-exported, so we should think about what is useful and what no.

[rkurchin]

💯 Agreed! What's here now was really intended as "step 0" – i.e. make an environment with all of these packages present (and it took a little while for even that to be possible 🤪)...IMO next steps should be:

1. add tests for actually importing the packages
2. [requires some group discussion] decide which things to explicitly re-export
3. [also requires discussion] come up with some nice example cases of common, simple types of workflows leveraging combinations of these packages to write up in docs and add to tests

[mfherbst]

My point of view:

Everything in

• AtomsBase
• AtomsBuilder
• AtomsCalculator as a package
• Minimisation things from GeometryOptimisation

From other packages ghe thingz to allow simpld AtomsBase things to work, e.g.

• In Dftk things, such that the DftkCalculator works