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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
104
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18
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update benchmark markdowns
#179
wxj6000
closed
2 days ago
0
update pypi_wheel.yml
#178
wxj6000
closed
4 days ago
0
V0.8.1
#177
wxj6000
closed
4 days ago
0
updated build_wheels.sh
#176
wxj6000
closed
4 days ago
0
workaround for pypi release
#175
wxj6000
closed
4 days ago
0
V0.8.1
#174
wxj6000
closed
4 days ago
0
support xc='wb97m-d3bj'
#173
wxj6000
closed
4 days ago
0
Add ruff checks
#172
sunqm
closed
2 weeks ago
0
Handle setuptools 70
#171
sunqm
closed
2 weeks ago
0
numpy 2.0 compatiability
#170
wxj6000
closed
2 weeks ago
0
TypeError: only integer scalar arrays can be converted to a scalar index
#169
ananthakrishnagopal
closed
2 weeks ago
5
Benchmark on a10g and h100
#168
AlexanderMath
opened
2 weeks ago
0
KohnShamDFT' has no attribute 'do_nlc'
#167
chburger
opened
3 weeks ago
1
SCF (UKS or UHF) Not working for Ce Atoms in gpu4pyscf
#166
JangidBhavnesh
opened
3 weeks ago
0
Benchmark v1.0
#165
wxj6000
closed
4 days ago
0
CUBLAS_STATUS_NOT_INITIALIZED
#164
gpwood
opened
1 month ago
5
Compatible with PySCF 2.6
#163
wxj6000
closed
1 month ago
0
release v0.7.8
#162
wxj6000
closed
1 month ago
0
Fix a bug in jk cuda kernel
#161
wxj6000
closed
1 month ago
2
[Question] Screening
#160
fishjojo
closed
1 month ago
10
GPU4PySCF v1.0 checklist
#159
wxj6000
opened
1 month ago
2
support specifying gpu in multi-GPU environment
#158
wxj6000
closed
1 month ago
0
reduce pair data reads in cuda kernels
#157
wxj6000
closed
1 month ago
0
Improve Krylov subspace solver in CPHF
#156
wxj6000
closed
1 month ago
3
improve df scheme
#155
wxj6000
closed
1 month ago
0
Issue with QM Calculations Terminating Prematurely When Assigned to Individual GPUs
#154
ORCAaAaA-ui
opened
1 month ago
3
Pointcharge support
#153
RagnarB83
opened
1 month ago
1
added disp_with_3body into keys
#152
wxj6000
closed
1 month ago
0
Checkpoint file gpu4pysct
#151
gk5371
opened
1 month ago
0
efficient PCM model
#150
wxj6000
closed
1 month ago
0
Memory Overflow During Geometric Optimization of Large Molecule
#149
ORCAaAaA-ui
closed
1 month ago
2
update direct_scf_tol in examples and tests
#148
wxj6000
closed
2 months ago
0
Properties dev
#147
puzhichen
closed
1 month ago
0
Align setups with pyscf
#146
wxj6000
closed
2 months ago
0
fix df class names
#145
wxj6000
closed
2 months ago
0
Support for Calculating Surface Area Using Implicit Solvation Models in gpu4PySCF
#144
ORCAaAaA-ui
closed
1 month ago
1
improve gdft kernels
#143
wxj6000
closed
2 months ago
0
improve examples
#142
wxj6000
closed
2 months ago
0
subclass dft.KohnSham from pyscf
#141
sunqm
closed
2 months ago
0
Manually run nightly build
#140
wxj6000
closed
2 months ago
0
refactor solvent models
#139
wxj6000
closed
1 month ago
1
Nightly build
#138
wxj6000
closed
2 months ago
0
replace cart2sph with cuda kernel
#137
wxj6000
closed
2 months ago
0
Bugfix
#136
wxj6000
closed
3 months ago
0
Bugfix
#135
wxj6000
closed
3 months ago
0
Recover deleted branch: grouped_gemm
#134
wxj6000
closed
3 months ago
0
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
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