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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
114
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21
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DFT issues
#105
Shahxad-Akram
opened
6 months ago
6
move get_dispersion into energy_tot
#104
wxj6000
closed
6 months ago
0
conv_tol_cpscf = 1e-3 by default
#103
wxj6000
closed
6 months ago
0
solvent model for uhf, with_lapl=False
#102
wxj6000
closed
6 months ago
0
cutensor import error
#101
sunqm
closed
6 months ago
0
support cartesian df
#100
wxj6000
closed
6 months ago
0
DFT calculation crashes when using mol.cart=True
#99
manassharma07
closed
6 months ago
1
bug w/o cutensor, CCSD unit test
#98
wxj6000
closed
6 months ago
0
Add torsion scan example and result on a100-80g
#97
wenyan4work
closed
7 months ago
0
self-hosted CI
#96
wxj6000
closed
6 months ago
0
wB97m-D3BJ
#95
sef43
opened
7 months ago
6
CUTENSOR for einsum
#94
sunqm
opened
7 months ago
0
CCSD incore
#93
sunqm
closed
7 months ago
0
fixed eigh solver for uhf
#92
wxj6000
closed
7 months ago
0
Refactoring HF and DFT modules; Add CONTRIBUTING.md
#91
sunqm
closed
7 months ago
0
use cutensor 2.0
#90
wxj6000
closed
7 months ago
0
CI Job in development
#89
sunqm
closed
7 months ago
0
CoupledCluster Support
#88
Shahxad-Akram
opened
7 months ago
5
df uks
#87
puzhichen
closed
7 months ago
0
smd grad hess
#86
wxj6000
closed
7 months ago
0
V0.6.17
#85
wxj6000
closed
7 months ago
0
bugfix:v0.6.16
#84
wxj6000
closed
7 months ago
0
Dftdx
#83
wxj6000
closed
7 months ago
0
Fix meson clock skew error and test import bug
#82
t0saki
closed
7 months ago
0
compatibility issue in dftd3 build
#81
sunqm
closed
7 months ago
2
V0.6.15
#80
wxj6000
closed
7 months ago
0
built-in s-dftd3/dftd4 with OpenMP disabled
#79
t0saki
closed
7 months ago
0
Uks dev
#78
puzhichen
closed
7 months ago
0
compilation: GPU architecture
#77
chburger
closed
6 months ago
1
zero-copy np arrays
#76
sunqm
closed
7 months ago
0
Limit GPU memory usage?
#75
sef43
closed
7 months ago
2
Get vxc
#74
wxj6000
closed
7 months ago
0
Bugfix transpose sum
#73
wxj6000
closed
7 months ago
0
Improve eval gto
#72
wxj6000
closed
8 months ago
0
Unrestricted/UKS?
#71
chburger
closed
5 months ago
2
Can I use more than 1 GPU?
#70
chburger
opened
8 months ago
3
to_gpu and group grids
#69
wxj6000
closed
8 months ago
0
fixed a bug in screen_index
#68
wxj6000
closed
8 months ago
0
Improve gen grids
#67
wxj6000
closed
8 months ago
0
Improve dft
#66
wxj6000
closed
8 months ago
0
GPU hardware requirements
#65
sef43
closed
7 months ago
2
conda package? or a different way to install custensor?
#64
sef43
closed
6 months ago
3
Bugfix v0.6.9
#63
wxj6000
closed
8 months ago
0
SMD solvent model
#62
wxj6000
closed
8 months ago
0
improve numint
#61
wxj6000
closed
9 months ago
0
Improvement
#60
wxj6000
closed
9 months ago
0
Bugfix
#59
wxj6000
closed
9 months ago
0
Bugfix
#58
wxj6000
closed
9 months ago
0
Update benchmarks
#57
wxj6000
closed
9 months ago
0
sync with bytedance github
#56
wxj6000
closed
9 months ago
0
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