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pyscf
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gpu4pyscf
A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
106
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18
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High angular on CPU
#133
wxj6000
closed
3 months ago
0
Refactor classes
#132
wxj6000
closed
3 months ago
1
Transition metal
#131
wxj6000
closed
3 months ago
0
importing gpu4pyscf breaks hessian
#130
Acetylsalicylsaeure
opened
3 months ago
6
loose cupy requirements
#129
wxj6000
closed
3 months ago
0
DF UHF with occ coefficients
#128
wxj6000
closed
3 months ago
0
updated dockerfile and compilation instruction
#127
wxj6000
closed
3 months ago
0
Unable to compile in Docker image
#126
Svennemans
opened
3 months ago
16
rys roots up to 9
#125
wxj6000
closed
4 months ago
0
CUBLAS_STATUS_EXECUTION_FAILED
#124
GiacomoDG96
opened
4 months ago
3
DFMP2
#123
wxj6000
closed
4 months ago
0
num_threads
#122
sehun1618
opened
4 months ago
3
cc init
#121
wxj6000
closed
4 months ago
0
Added __init__.py for cc and updated readme
#120
wxj6000
closed
4 months ago
0
solvent for unrestricted KS
#119
wxj6000
closed
4 months ago
0
Chelpg4uks
#118
puzhichen
closed
4 months ago
0
df uks hessian
#117
wxj6000
closed
4 months ago
0
Wrong results with pypi package on H100
#116
wxj6000
closed
4 months ago
2
Improve to_cpu for DF module
#115
wxj6000
closed
3 months ago
0
support sm90, improved grad, and improve ao evaluation
#114
wxj6000
closed
4 months ago
0
dft grouped gemm
#113
wxj6000
closed
3 months ago
0
Uks dev
#112
wxj6000
closed
4 months ago
0
dispersion correction for RHF and UHF
#111
wxj6000
closed
4 months ago
0
Skip libxc
#110
wxj6000
closed
5 months ago
0
Add an FCI solver fci.direct_spin1
#109
sunqm
closed
5 months ago
0
cleanup vscode settings
#108
wenyan4work
closed
5 months ago
0
add torsionscan example
#107
wenyan4work
closed
5 months ago
0
Hess nuc elec
#106
wxj6000
closed
5 months ago
2
DFT issues
#105
shah-xad
opened
5 months ago
6
move get_dispersion into energy_tot
#104
wxj6000
closed
4 months ago
0
conv_tol_cpscf = 1e-3 by default
#103
wxj6000
closed
5 months ago
0
solvent model for uhf, with_lapl=False
#102
wxj6000
closed
5 months ago
0
cutensor import error
#101
sunqm
closed
5 months ago
0
support cartesian df
#100
wxj6000
closed
5 months ago
0
DFT calculation crashes when using mol.cart=True
#99
manassharma07
closed
5 months ago
1
bug w/o cutensor, CCSD unit test
#98
wxj6000
closed
5 months ago
0
Add torsion scan example and result on a100-80g
#97
wenyan4work
closed
5 months ago
0
self-hosted CI
#96
wxj6000
closed
5 months ago
0
wB97m-D3BJ
#95
sef43
opened
5 months ago
6
CUTENSOR for einsum
#94
sunqm
opened
5 months ago
0
CCSD incore
#93
sunqm
closed
5 months ago
0
fixed eigh solver for uhf
#92
wxj6000
closed
5 months ago
0
Refactoring HF and DFT modules; Add CONTRIBUTING.md
#91
sunqm
closed
5 months ago
0
use cutensor 2.0
#90
wxj6000
closed
5 months ago
0
CI Job in development
#89
sunqm
closed
5 months ago
0
CoupledCluster Support
#88
shah-xad
opened
5 months ago
5
df uks
#87
puzhichen
closed
5 months ago
0
smd grad hess
#86
wxj6000
closed
5 months ago
0
V0.6.17
#85
wxj6000
closed
6 months ago
0
bugfix:v0.6.16
#84
wxj6000
closed
6 months ago
0
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