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26 Open 33 Closed
26 Open 33 Closed
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Issues list

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
Can I use more than 1 GPU? feature request
#70 opened Dec 28, 2023 by chburger
3
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