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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Fix stress unit and make optimization parameters more consistent
#878 opened Aug 28, 2026 by puzhichen Collaborator Loading…
fix multigrid v2 stress spike
#874 opened Aug 26, 2026 by puzhichen Collaborator Loading…
Update cuda kernels and python caller for RSH functional
#873 opened Aug 26, 2026 by sunqm Collaborator • Draft
Add GPU density-fitted CASCI and diagonal-Hessian CASSCF
#869 opened Aug 24, 2026 by wtpeter Contributor Loading…
Support new functionalities in cuEST v0.2.0
#859 opened Aug 17, 2026 by henryw7 Collaborator • Draft
2 tasks
Feat: Single-fragment DMET-like DFT embedding framework
#771 opened May 26, 2026 by puzhichen Collaborator • Draft
Further screening in multigrid v2
#697 opened Mar 19, 2026 by Walter-Feng Contributor Loading…
Implementing OccRI
#644 opened Jan 29, 2026 by yangjunjie0320 Loading…
1
Feat/c8
#639 opened Jan 23, 2026 by puzhichen Collaborator • Draft
Trinary contraction
#546 opened Oct 20, 2025 by sunqm Collaborator • Draft v1.6.0
Replace min(blksize, MIN_BLKSIZE) by max(blksize, MIN_BLKSIZE)
#287 opened Dec 17, 2024 by DerkKooi Loading…
2
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