Fix LOBPCG solver - Githubissues

pbrehmer commented 4 months ago

This PR fixes the LOBPCG solver. In the DFTK issue JuliaMolSim/DFTK.jl#869 there was a variable name change from iterations to n_iter, which broke the ReducedBasis internal solver. Thanks to Johannes Weiß for pointing this out!

I also update all arXiv references to the PRE journal references in the README and docs.

pbrehmer commented 4 months ago

@mfherbst The errors should now be resolved but the CI won't run through, maybe you know a quick fix?

The 1.6/nightly test does not finish due to Aqua.jl tests. Apparently because we don't declare compat entries for certain deps and extras?
The documentation does not finish because in its Project.toml dependencies it uses the latest ReducedBasis.jl release which errors in the xxz_dmrg.jl example - apparently since ITensor removed some kwarg, we we still use (I removed it in this PR, since it was relatively useless anyway.)

Edit: I managed to get the 1.6 and documentation test running (and I bumped the ITensors version), but the nightly test keeps getting stuck.

pbrehmer commented 4 months ago

The tests do run on v1.10.3, so this should be okay to merge. On the latest nightly build some dependencies also seem broken. This should be okay to merge.

mfherbst / ReducedBasis.jl

Fix LOBPCG solver #48