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Pull requests: pyscf/gpu4pyscf

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Pull requests list

[WIP] Feat/add tddft test
#315 opened Jan 23, 2025 by puzhichen • Draft
2
[WIP] TDDFT gradient
#312 opened Jan 21, 2025 by puzhichen • Draft
map and reduce functions for multi-gpu runtime
#307 opened Jan 17, 2025 by sunqm • Draft
Analytical PCM 2nd derivative
#302 opened Jan 10, 2025 by henryw7 Loading…
4
PBC gaussian density fitting GPU kernels
#297 opened Dec 31, 2024 by sunqm Loading… v1.4.0
Replace min(blksize, MIN_BLKSIZE) by max(blksize, MIN_BLKSIZE)
#287 opened Dec 17, 2024 by DerkKooi Loading…
2
Direct scf mix precision trial
#214 opened Sep 25, 2024 by henryw7 Loading…
DFT with small batch grids
#193 opened Aug 7, 2024 by wxj6000 • Draft
1 of 3 tasks
v1.2
4
Add eval_rho kernel
#184 opened Jul 22, 2024 by wxj6000 • Draft
ProTip! Exclude everything labeled bug with -label:bug.