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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
forks
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Add cupy installation guide for developer installation instructions
#204
henryw7
closed
16 hours ago
0
Add chkfile support for pysisyphus
#203
henryw7
opened
18 hours ago
0
Customize CHELPG radii
#202
wxj6000
closed
17 hours ago
1
Computing electrostatic potential
#201
JunHyeong1
closed
1 day ago
2
Bugfix: append data in h5 file
#200
wxj6000
closed
2 days ago
0
Update README.md
#199
wxj6000
closed
1 week ago
0
release v1.0.1
#198
wxj6000
closed
5 days ago
0
Cleanup opt_driver and dft_driver
#197
wxj6000
closed
6 days ago
0
enable SMD option in opt_driver
#196
liuyu-chem1996
closed
2 weeks ago
0
Segmentation fault
#195
Gunwook-Nam
opened
2 weeks ago
3
Update unittest.yml
#194
wxj6000
closed
3 weeks ago
0
DFT with small batch grids
#193
wxj6000
opened
3 weeks ago
0
enable thermo calculation and save to h5
#192
liuyu-chem1996
closed
2 weeks ago
0
fixed a bug in rks.reset
#191
wxj6000
closed
3 weeks ago
4
Geometry optimization failing on the GPU
#190
amartyabose
closed
4 weeks ago
2
try to fix possible memory leak in libxc
#189
wxj6000
closed
1 month ago
0
Segfault libxc.so
#188
markperri
closed
5 days ago
20
bugfix in opt_driver
#187
wxj6000
closed
1 month ago
0
release v1.0
#186
wxj6000
closed
1 month ago
0
Update 02-h2o_geomopt.py
#185
wxj6000
closed
1 month ago
0
Add eval_rho kernel
#184
wxj6000
opened
1 month ago
0
GitHub actions
#183
wxj6000
closed
1 month ago
0
"pyscf.scf.jk.get_jk" in GPU?
#182
yskim123
opened
1 month ago
1
updated drivers
#181
wxj6000
closed
1 month ago
0
Remove unified memory in CUDA libxc
#180
wxj6000
closed
5 days ago
1
update benchmark markdowns
#179
wxj6000
closed
1 month ago
0
update pypi_wheel.yml
#178
wxj6000
closed
1 month ago
0
V0.8.1
#177
wxj6000
closed
1 month ago
0
updated build_wheels.sh
#176
wxj6000
closed
1 month ago
0
workaround for pypi release
#175
wxj6000
closed
1 month ago
0
V0.8.1
#174
wxj6000
closed
1 month ago
0
support xc='wb97m-d3bj'
#173
wxj6000
closed
1 month ago
0
Add ruff checks
#172
sunqm
closed
2 months ago
0
Handle setuptools 70
#171
sunqm
closed
2 months ago
0
numpy 2.0 compatiability
#170
wxj6000
closed
2 months ago
0
TypeError: only integer scalar arrays can be converted to a scalar index
#169
ananthakrishnagopal
closed
2 months ago
5
Benchmark on a10g and h100
#168
AlexanderMath
opened
2 months ago
0
KohnShamDFT' has no attribute 'do_nlc'
#167
chburger
opened
2 months ago
1
SCF (UKS or UHF) Not working for Ce Atoms in gpu4pyscf
#166
JangidBhavnesh
opened
2 months ago
0
Benchmark v1.0
#165
wxj6000
closed
1 month ago
0
CUBLAS_STATUS_NOT_INITIALIZED
#164
gpwood
opened
2 months ago
5
Compatible with PySCF 2.6
#163
wxj6000
closed
2 months ago
0
release v0.7.8
#162
wxj6000
closed
3 months ago
0
Fix a bug in jk cuda kernel
#161
wxj6000
closed
3 months ago
2
[Question] Screening
#160
fishjojo
closed
3 months ago
10
GPU4PySCF v1.0 checklist
#159
wxj6000
closed
1 month ago
2
support specifying gpu in multi-GPU environment
#158
wxj6000
closed
3 months ago
0
reduce pair data reads in cuda kernels
#157
wxj6000
closed
3 months ago
0
Improve Krylov subspace solver in CPHF
#156
wxj6000
closed
3 months ago
3
improve df scheme
#155
wxj6000
closed
3 months ago
0
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