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Pull requests: pyscf/gpu4pyscf
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Fix the OOM problem introduced by low ke_cutoff
#804
opened Jun 25, 2026 by
henryw7
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Change DF gradient routine full/short-range j2c inversion algorithm to CD
#803
opened Jun 25, 2026 by
henryw7
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Time-reversal symmetry for k-point sampling calculations
#801
opened Jun 24, 2026 by
sunqm
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Add contract_int3c2e_auxvec function based on MD J-engine
#800
opened Jun 23, 2026 by
sunqm
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Feat: Single-fragment DMET-like DFT embedding framework
#771
opened May 26, 2026 by
puzhichen
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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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