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Pull requests: electronic-structure/SIRIUS

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Pull requests list

cherry pick from Giovani's @gcistaro branch
#1043 opened Dec 25, 2024 by toxa81 • Draft
[WIP] generate wannier90 input
#1042 opened Dec 25, 2024 by toxa81 • Draft
[refactor] core density is computed in Density class
#1041 opened Dec 19, 2024 by toxa81 Loading…
[update] Spack package fix
#1038 opened Dec 17, 2024 by RMeli Loading…
@RMeli
3
[refactor] valence D-matrix in Potential class refactor
#1037 opened Dec 11, 2024 by toxa81 Loading…
@toxa81
update base container, use gh200 container builder, remove clang
#1036 opened Dec 11, 2024 by simonpintarelli Loading…
3
WIP: Meta gga feature
#1027 opened Nov 6, 2024 by toxa81 • Draft
5 of 10 tasks
@abussy
7
wfc extrapolation / MD
#1003 opened Jun 13, 2024 by simonpintarelli Loading…
2
add nvtx equivalent for rocm
#940 opened Dec 15, 2023 by simonpintarelli Loading…
9
[API] Add function for parsing hubbard.dat style files
#933 opened Dec 1, 2023 by mtaillefumier • Draft
@mtaillefumier
12
[feature] Wannier90 interface
#916 opened Nov 7, 2023 by toxa81 • Draft
@gcistaro
1
ProTip! Exclude everything labeled bug with -label:bug.