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20 Open 27 Closed
20 Open 27 Closed
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Issues list

Segmentation fault bug Something isn't working
#195 opened Aug 14, 2024 by Gunwook-Nam
@wxj6000
2
Segfault libxc.so bug Something isn't working
#188 opened Jul 25, 2024 by markperri
@wxj6000
9
"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
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
num_threads
#122 opened Mar 13, 2024 by sehun1618
3
DFT issues
#105 opened Feb 12, 2024 by shah-xad
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 shah-xad
5
Can I use more than 1 GPU? feature request
#70 opened Dec 28, 2023 by chburger
3
Compatibility with pbc feature request
#37 opened Oct 11, 2023 by MarcoBarroca
2
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