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Pull requests: pyscf/gpu4pyscf
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Let multigrid_v2 allow kpt (not kpts) where its dimension is (3,)
#898
opened Sep 7, 2026 by
henryw7
Collaborator
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cleanup cp vs np usage, early return with warp-divergence in ft_ao.cu
#894
opened Sep 3, 2026 by
abagusetty
Contributor
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Add atom-resolved magnetic moment initial guesses for PBC
#892
opened Sep 3, 2026 by
puzhichen
Collaborator
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Optimize density evaluation in PBC multigrid v3.
#891
opened Sep 2, 2026 by
sunqm
Collaborator
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fix(pbc): freeze mesh in geomopt/hessian and fix COM in ASE optimizer
#889
opened Sep 2, 2026 by
puzhichen
Collaborator
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Becke grid XC nuclear derivative, including grid response
#887
opened Sep 2, 2026 by
henryw7
Collaborator
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2 tasks done
[SYCL] Infrastructure to support SYCL backend
#886
opened Sep 1, 2026 by
abagusetty
Contributor
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Add GPU density-fitted CASCI and diagonal-Hessian CASSCF
#869
opened Aug 24, 2026 by
wtpeter
Contributor
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Replace min(blksize, MIN_BLKSIZE) by max(blksize, MIN_BLKSIZE)
#287
opened Dec 17, 2024 by
DerkKooi
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