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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Minor cleanup for pbc cuda lambda
#802 opened Jun 24, 2026 by abagusetty Contributor Loading…
Time-reversal symmetry for k-point sampling calculations
#801 opened Jun 24, 2026 by sunqm Collaborator Loading…
Add contract_int3c2e_auxvec function based on MD J-engine
#800 opened Jun 23, 2026 by sunqm Collaborator Loading…
Second order SCF for PBC DFT
#799 opened Jun 23, 2026 by sunqm Collaborator Loading…
PBC spin-free x2c1e
#796 opened Jun 22, 2026 by sunqm Collaborator Loading…
Handle wb97x-d4
#778 opened May 29, 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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