[release] v7.6.0 - Githubissues

electronic-structure / SIRIUS

Domain specific library for electronic structure calculations

BSD 3-Clause "New" or "Revised" License

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[release] v7.6.0 #1012

Closed toxa81 closed 1 month ago

toxa81 commented 2 months ago

TODO:

[x] check that spack recipe is up-to-date; as soon as we tag a new version, it should be added to spack recipe and pushed to the main spack repo @simonpintarelli @RMeli
[x] merge pending PRs (https://github.com/electronic-structure/SIRIUS/pull/1011)
[x] and this PR (https://github.com/electronic-structure/SIRIUS/pull/1015)
[x] check that cp2k works and also UPF-v2 files can be used in cp2k input @mtaillefumier
[ ] any other small changes that can be incorporated?

mtaillefumier commented 2 months ago

cp2k is ready for the new release. the toolchain is updated as well. Just need to update the spack recipe

abussy commented 1 month ago

It would be nice if we squeeze PR #1016 in this release. We are getting close to a first integration of SIRIUS in DFTK, and the changes to the API will need to be officially released in order to create a SIRIUS.jl package.