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Pull requests: cp2k/cp2k

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Pull requests list

Analytic third XC derivatives in the reduced-gradient variables
#5951 opened Sep 3, 2026 by susilehtola Contributor Loading…
1
4
Add anisotropic interface continuum solvation support
#5949 opened Sep 3, 2026 by ZiweiChai Contributor Loading…
11
Unify local moment and derivative matrix construction
#5946 opened Sep 2, 2026 by RTChou67 Contributor Loading…
OT: Couple complex K-point ROKS preconditioning and Mermin response
#5925 opened Sep 1, 2026 by DCM-Uni-Paderborn Contributor Loading…
OT: Enable adaptive preconditioners at complex K points
#5924 opened Sep 1, 2026 by DCM-Uni-Paderborn Contributor Loading…
OT: Generalize adaptive lattice-FFT preconditioning
#5886 opened Aug 29, 2026 by DCM-Uni-Paderborn Contributor Loading…
6
NNP: Add GPU offload for Behler-Parrinello force evaluation
#5869 opened Aug 28, 2026 by DhruvSkyy Contributor • Draft
6
OT: Add rotation-covariant FULL_ALL preconditioner
#5831 opened Aug 23, 2026 by DCM-Uni-Paderborn Contributor Loading…
3
FIST: add symmetrix as a torch-free BACKEND for the &MACE potential
#5739 opened Aug 13, 2026 by DhruvSkyy Contributor • Draft
4
Jvp ftorch gauxc
#5703 opened Aug 10, 2026 by jpoto Contributor Loading…
13
MTLR: Enable WFN reuse discussion needed
#5640 opened Jul 31, 2026 by Growl1234 Contributor • Draft
5
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