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

Clear current search query, filters, and sorts
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

SCF (UKS or UHF) Not working for Ce Atoms in gpu4pyscf
#166 opened Jun 12, 2024 by JangidBhavnesh
Limit GPU memory usage?
#75 opened Jan 9, 2024 by sef43
8
CoupledCluster Support feature request
#88 opened Jan 24, 2024 by Shahxad-Akram
5
CUTENSOR for einsum
#94 opened Jan 31, 2024 by sunqm
wB97m-D3BJ
#95 opened Jan 31, 2024 by sef43
6
DFT issues
#105 opened Feb 12, 2024 by Shahxad-Akram
6
CUBLAS_STATUS_EXECUTION_FAILED
#124 opened Mar 15, 2024 by GiacomoDG96
3
Unable to compile in Docker image good first issue Good for newcomers
#126 opened Mar 20, 2024 by Svennemans
16
importing gpu4pyscf breaks hessian bug Something isn't working
#130 opened Mar 24, 2024 by Acetylsalicylsaeure
6
Checkpoint file gpu4pysct feature request
#151 opened May 11, 2024 by gk5371
1
Pointcharge support feature request
#153 opened May 13, 2024 by RagnarB83
@wxj6000
1
Issue with QM Calculations Terminating Prematurely When Assigned to Individual GPUs
#154 opened May 15, 2024 by ORCAaAaA-ui
1
3
Compatibility with pbc feature request
#37 opened Oct 11, 2023 by MarcoBarroca
2
CUBLAS_STATUS_NOT_INITIALIZED
#164 opened Jun 4, 2024 by gpwood
5
KohnShamDFT' has no attribute 'do_nlc'
#167 opened Jun 14, 2024 by chburger
1
Benchmark on a10g and h100
#168 opened Jun 18, 2024 by AlexanderMath
6
"pyscf.scf.jk.get_jk" in GPU? feature request
#182 opened Jul 11, 2024 by yskim123
1
Segmentation fault bug Something isn't working
#195 opened Aug 14, 2024 by Gunwook-Nam
@wxj6000
3
MCSCF get_h2eff in GPU? feature request
#207 opened Sep 12, 2024 by gur018801
1
int2c2e doesn't work bug Something isn't working
#211 opened Sep 20, 2024 by n-gao
@wxj6000
1
Support for AMD GPUs feature request
#215 opened Sep 26, 2024 by awvwgk
Question: What do the __config__.py settings effect?
#217 opened Oct 2, 2024 by sef43
UKS density fitting gradient problem
#223 opened Oct 11, 2024 by baopengbp
@wxj6000
1
Some beginner problems
#248 opened Nov 14, 2024 by steto123
6
Scanner for QMMMSCF
#358 opened Mar 19, 2025 by wuchiz
@wxj6000
10
ProTip! Updated in the last three days: updated:>2025-03-25.