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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Set per-device kernel shared memory on every GPU
#806 opened Jun 26, 2026 by tvogels Loading…
1
Optimize AFT get_k
#805 opened Jun 25, 2026 by sunqm Collaborator Loading…
Fix the OOM problem introduced by low ke_cutoff
#804 opened Jun 25, 2026 by henryw7 Collaborator Loading…
1
Change DF gradient routine full/short-range j2c inversion algorithm to CD
#803 opened Jun 25, 2026 by henryw7 Collaborator Loading…
Time-reversal symmetry for k-point sampling calculations
#801 opened Jun 24, 2026 by sunqm Collaborator Loading…
Second order SCF for PBC DFT
#799 opened Jun 23, 2026 by sunqm Collaborator Loading…
Feat: Single-fragment DMET-like DFT embedding framework
#771 opened May 26, 2026 by puzhichen Collaborator Loading…
Further screening in multigrid v2
#697 opened Mar 19, 2026 by Walter-Feng Contributor Loading…
Update dependency to pyscf 2.12 or higher
#685 opened Mar 10, 2026 by sunqm Collaborator • Draft
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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