Skip to content

Pull requests: pyscf/gpu4pyscf

New pull request New
15 Open 351 Closed
15 Open 351 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Reviews
Filter by reviews
No reviews Review required Approved review Changes requested
Assignee
Filter by who’s assigned
Assigned to nobody Loading
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Pull requests list

feat: TDDFT-ris store Tia Tij Tab in RAM
#461 opened Jul 18, 2025 by John-zzh Loading…
2
In EDA, give an error if the output will likely be lost when redirected to one file
#460 opened Jul 17, 2025 by henryw7 Loading…
1
Analytical Gradients for DFT+U
#459 opened Jul 17, 2025 by sunqm • Draft
1.4.2 release
#457 opened Jul 16, 2025 by sunqm Loading…
GPU kernels for PBC overlap integrals
#456 opened Jul 16, 2025 by sunqm • Draft
[WIP] Add nonadiabatic coupling vector using TDDFT-ris
#451 opened Jul 11, 2025 by puzhichen • Draft
Parameter tests for TDDFT-ris
#449 opened Jul 9, 2025 by puzhichen • Draft
Add geometry optimization for excited states using TDDFT-ris
#443 opened Jul 1, 2025 by puzhichen Loading…
3
[WIP] State-specific PCM TDDFT
#390 opened Apr 22, 2025 by puzhichen • Draft
Enhance multi-GPU support
#374 opened Apr 3, 2025 by wxj6000 • Draft
[WIP] libxc unit test
#350 opened Mar 6, 2025 by puzhichen • Draft
eval_rho2 and eval_vxc in cuda
#325 opened Feb 1, 2025 by wxj6000 • Draft
Replace min(blksize, MIN_BLKSIZE) by max(blksize, MIN_BLKSIZE)
#287 opened Dec 17, 2024 by DerkKooi Loading…
2
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.