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Pull requests: pyscf/gpu4pyscf

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Pull requests list

Accelerate ECP with GPU
#327 opened Feb 3, 2025 by wxj6000 • Draft
Release v1.3.1
#326 opened Feb 3, 2025 by sunqm Loading…
eval_rho2 and eval_vxc in cuda
#325 opened Feb 1, 2025 by wxj6000 • Draft
Warp divergent optimization
#324 opened Feb 1, 2025 by sunqm Loading…
Add 3c driver
#318 opened Jan 26, 2025 by wxj6000 Loading…
3
[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 Loading…
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
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