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Issues: pyscf/gpu4pyscf

License Change: GPL-3.0 --> Apache 2.0
#278 opened Dec 11, 2024 by wxj6000
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Issues list

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
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
2
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
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
ProTip! What’s not been updated in a month: updated:<2025-01-03.