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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Remove deprecated drivers
#858 opened Aug 14, 2026 by sunqm Collaborator • Draft
Fix int1e_r2_origi and adjust int1e integral accuracy
#857 opened Aug 14, 2026 by sunqm Collaborator Loading…
Bugfix: kucdft kgrad weight for nkpts > 1 in pbc/grad/kucdft.py + add test
#856 opened Aug 14, 2026 by Efithor Contributor Loading…
fix and enable fp32 multigrid-v2 collo kernels
#855 opened Aug 14, 2026 by Efithor Contributor Loading…
Fix UHF LUMO logging for zero beta electrons
#853 opened Aug 13, 2026 by eliaslmann Loading…
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
Add the trace of excited-state in TDDFT-gradient scanner
#494 opened Aug 27, 2025 by puzhichen Collaborator • Draft
[WIP] State-specific PCM TDDFT
#390 opened Apr 22, 2025 by puzhichen Collaborator • Draft
Replace min(blksize, MIN_BLKSIZE) by max(blksize, MIN_BLKSIZE)
#287 opened Dec 17, 2024 by DerkKooi Loading…
2
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