Skip to content

Issues: pyscf/gpu4pyscf

License Change: GPL-3.0 --> Apache 2.0
#278 opened Dec 11, 2024 by wxj6000
Open
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

40 Open 42 Closed
40 Open 42 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
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Scanner for QMMMSCF
#358 opened Mar 19, 2025 by wuchiz
4
gpu4pyscf.scf.int2c2e.get_int2c2e_ip_sorted is failed
#351 opened Mar 6, 2025 by beimojiguang
2
"CUDA Error of work_lda: named symbol not found" error after gpu4pyscf 1.3.1 update
#346 opened Mar 5, 2025 by JeongheonSeok
4
Smear add-on is not available for pbc open-shell calculation feature request
#336 opened Feb 19, 2025 by zcy-dp
GPU acceleration for PBC system calculation feature request
#335 opened Feb 19, 2025 by zcy-dp
SCF failed to converge
#323 opened Jan 31, 2025 by RohanJoydhar
1
Some issues while using gpu4pyscf.properties.polarizability.
#321 opened Jan 31, 2025 by JeongheonSeok
@wxj6000
2
Multi-GPU failed in eigh kernel
#316 opened Jan 23, 2025 by cvsik
6
RESP calculations - mol.atom_charges() seems to be causing the problem. bug Something isn't working
#313 opened Jan 22, 2025 by JeongheonSeok
4
OSError: libcusolver.so: cannot open shared object file: No such file or directory
#308 opened Jan 17, 2025 by JunboLu
4
Compute Hamilton from smiles
#304 opened Jan 13, 2025 by Maximilian1794
4
What's the best practice to build 3c2e tensors?
#300 opened Jan 7, 2025 by John-zzh
4
License Change: GPL-3.0 --> Apache 2.0
#278 opened Dec 11, 2024 by wxj6000
Out of shared memory for J-engine
#275 opened Dec 10, 2024 by wxj6000
@sunqm
FYI: difference in chemical shielding calculations between gpu4pyscf and pyscf
#259 opened Nov 27, 2024 by steto123
@wxj6000
9
Some beginner problems
#248 opened Nov 14, 2024 by steto123
6
UKS density fitting gradient problem
#223 opened Oct 11, 2024 by baopengbp
@wxj6000
1
Question: What do the __config__.py settings effect?
#217 opened Oct 2, 2024 by sef43
Support for AMD GPUs feature request
#215 opened Sep 26, 2024 by awvwgk
int2c2e doesn't work bug Something isn't working
#211 opened Sep 20, 2024 by n-gao
@wxj6000
1
MCSCF get_h2eff in GPU? feature request
#207 opened Sep 12, 2024 by gur018801
1
Segmentation fault bug Something isn't working
#195 opened Aug 14, 2024 by Gunwook-Nam
@wxj6000
3
"pyscf.scf.jk.get_jk" in GPU? feature request
#182 opened Jul 11, 2024 by yskim123
1
Benchmark on a10g and h100
#168 opened Jun 18, 2024 by AlexanderMath
6
KohnShamDFT' has no attribute 'do_nlc'
#167 opened Jun 14, 2024 by chburger
1
ProTip! Adding no:label will show everything without a label.