Skip to content

Issues: pyscf/gpu4pyscf

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

27 Open 33 Closed
27 Open 33 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

FYI: difference in chemical shielding calculations between gpu4pyscf and pyscf
#259 opened Nov 27, 2024 by steto123
@wxj6000
2
Some beginner problems
#248 opened Nov 14, 2024 by steto123
6
[Question] Reference for the PBC QM/MM implementation
#232 opened Nov 1, 2024 by YuzheZhang98
2
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
KohnShamDFT' has no attribute 'do_nlc'
#167 opened Jun 14, 2024 by chburger
1
SCF (UKS or UHF) Not working for Ce Atoms in gpu4pyscf
#166 opened Jun 12, 2024 by JangidBhavnesh
CUBLAS_STATUS_NOT_INITIALIZED
#164 opened Jun 4, 2024 by gpwood
5
Issue with QM Calculations Terminating Prematurely When Assigned to Individual GPUs
#154 opened May 15, 2024 by ORCAaAaA-ui
1
3
Pointcharge support feature request
#153 opened May 13, 2024 by RagnarB83
@wxj6000
1
Checkpoint file gpu4pysct feature request
#151 opened May 11, 2024 by gk5371
1
importing gpu4pyscf breaks hessian bug Something isn't working
#130 opened Mar 24, 2024 by Acetylsalicylsaeure
6
Unable to compile in Docker image good first issue Good for newcomers
#126 opened Mar 20, 2024 by Svennemans
16
CUBLAS_STATUS_EXECUTION_FAILED
#124 opened Mar 15, 2024 by GiacomoDG96
3
DFT issues
#105 opened Feb 12, 2024 by Shahxad-Akram
6
wB97m-D3BJ
#95 opened Jan 31, 2024 by sef43
6
CUTENSOR for einsum
#94 opened Jan 31, 2024 by sunqm
CoupledCluster Support feature request
#88 opened Jan 24, 2024 by Shahxad-Akram
5
Limit GPU memory usage?
#75 opened Jan 9, 2024 by sef43
4
ProTip! Follow long discussions with comments:>50.