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Pull requests: electronic-structure/SIRIUS

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Pull requests list

[enhancement] add a test and minor fixes enhancement
#1158 opened Jun 23, 2026 by toxa81 Collaborator Loading…
@toxa81
1
CMake: Remove duplicate ScaLAPACK linkage
#1157 opened Jun 22, 2026 by Growl1234 Contributor Loading…
1
[feature] compute wave function in real space
#1149 opened May 13, 2026 by toxa81 Collaborator • Draft
4
rocsolver fixes
#1138 opened Mar 24, 2026 by simonpintarelli Collaborator • Draft
13
[feature] Complex CG solver for CRPA response
#1125 opened Feb 2, 2026 by toxa81 Collaborator • Draft
3 of 4 tasks
1
cherry pick from Giovani's @gcistaro branch
#1043 opened Dec 25, 2024 by toxa81 Collaborator • Draft
1
[WIP] generate wannier90 input
#1042 opened Dec 25, 2024 by toxa81 Collaborator • Draft
WIP: Meta gga feature
#1027 opened Nov 6, 2024 by toxa81 Collaborator • Draft
5 of 10 tasks
@abussy
7
wfc extrapolation / MD
#1003 opened Jun 13, 2024 by simonpintarelli Collaborator Loading…
4
add nvtx equivalent for rocm
#940 opened Dec 15, 2023 by simonpintarelli Collaborator Loading…
23
[feature] Wannier90 interface
#916 opened Nov 7, 2023 by toxa81 Collaborator • Draft
@gcistaro
1
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