8000 Commits · electronic-structure/SIRIUS · GitHub

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Commits

Commits on May 16, 2025

[api] changes in nlcg interface (#1072)
simonpintarelli
authored

Commits on May 15, 2025

[fix] setter/getter in python interface (#1077)

toxa81
and
simonpintarelli
authored

Commits on May 9, 2025

minor version update
toxa81
authored

Commits on May 8, 2025

Commits on Apr 16, 2025

[release] SIRIUS v7.7.0 (#1069)
toxa81
authored

Commits on Apr 15, 2025

[enhancement] small updates to documentation (#1068)
toxa81
authored
[fix] number of auxiliary mpi grids created (#1066)
toxa81
authored
Copy full SHA for 97b6dd9

Commits on Apr 10, 2025

[feature] fixed magnetisation (#1065)
toxa81
authored

Commits on Apr 2, 2025

[fix] compilation with clang 19 (#1062)
simonpintarelli
authored

Commits on Apr 1, 2025

[rename] cscs-daint.yml -> cscs.yml (#1064)
simonpintarelli
authored

Commits on Mar 31, 2025

[fi] robust Enu (#1063)
toxa81
authored

Commits on Mar 11, 2025

[refactor] improve core generation in LAPW (#1058)
toxa81
authored

Commits on Mar 9, 2025

[fix] API to pass J values for Hubbard correction (#1048)

toxa81
and
Mathieu Taillefumier
authored

Commits on Mar 6, 2025

[ci/cd] run spack build in bwrap sandbox hiding $HOME (#1059)
simonpintarelli
authored

Commits on Feb 14, 2025

[fix] set explicit row-major order (#1054)
toxa81
authored

Commits on Feb 12, 2025

[CI] Implement CI based on UENVs (#1053)
simonpintarelli
authored

Commits on Jan 30, 2025

[release] SIRIUS v7.6.2 (#1052)

toxa81
and
Mathieu Taillefumier
authored

Commits on Jan 24, 2025

[refactor] core density is computed in Density class (#1041)
toxa81
authored

Commits on Jan 21, 2025

Add pugixml to sirius_cxxConfig.cmake.in

mtaillefumier
and
Mathieu Taillefumier
authored

Commits on Jan 16, 2025

Commits on Jan 14, 2025

[update] Spack package (#1038)
RMeli
authored

Commits on Jan 6, 2025

[fix] non-collinear magnetisation (#1044)
toxa81
authored

Commits on Dec 18, 2024

Add gsl include directory at compilation
mtaillefumier
authored

Commits on Dec 17, 2024

[enhancement] more printout (#1035)
gsavva
authored

Commits on Dec 11, 2024

[fix] Gamma-point collinear case (#1033)
toxa81
authored

Commits on Dec 9, 2024

Change of the naming conventions for the Gaunt coefficients
toxa81
authored

Commits on Dec 2, 2024

Commits on Nov 25, 2024

[fix] api generation (#1030)
toxa81
authored

Commits on Nov 7, 2024

[fix] linearisation energies (#1029)
toxa81
authored

Commits on Nov 6, 2024

Commits on Nov 5, 2024

Make sirius compatible with libxc 7 (#1025)

mtaillefumier
and
simonpintarelli
authored

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