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pyscf
/
gpu4pyscf
A plugin to use Nvidia GPU in PySCF package
GNU General Public License v3.0
117
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21
forks
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Bugfix
#58
wxj6000
closed
9 months ago
0
Update benchmarks
#57
wxj6000
closed
10 months ago
0
sync with bytedance github
#56
wxj6000
closed
10 months ago
0
Pcm hessian
#55
wxj6000
closed
10 months ago
0
Optimize hessian 3
#54
wxj6000
closed
10 months ago
0
Optimize hessian 2
#53
wxj6000
closed
10 months ago
0
Add chelpg charges in qmmm folder. (#1)
#52
wxj6000
closed
10 months ago
0
Optimize hessian intermediate variables
#51
wxj6000
closed
10 months ago
0
Hotfix 0.6.2
#50
wxj6000
closed
11 months ago
0
Hotfix 0.6.1
#49
wxj6000
closed
11 months ago
1
accelerate solvent models with GPU
#48
wxj6000
closed
11 months ago
0
Fix packages in setup.py
#47
sunqm
closed
11 months ago
0
Refactor _DFHF class. Add tests for to_cpu
#46
sunqm
closed
11 months ago
0
cuda12 wheel for libxc
#45
sunqm
closed
11 months ago
0
support various einsum functions
#44
wxj6000
closed
11 months ago
0
some hotfixes for v0.6.0
#43
wxj6000
closed
11 months ago
0
Can't locate libXC after separating the wheel
#42
wxj6000
closed
11 months ago
0
Add wheel to build gpu4pyscf-libxc
#41
sunqm
closed
11 months ago
0
dynamic load cutensor, cublas, cusolver
#40
wxj6000
closed
11 months ago
0
Improve setup bdist
#39
sunqm
closed
11 months ago
0
benchmark, direct scf, and improvement
#38
wxj6000
closed
11 months ago
0
Compatibility with pbc
#37
MarcoBarroca
opened
11 months ago
2
Update github action and setup.py for sdist release
#36
sunqm
closed
11 months ago
0
pypi auth failed
#35
wxj6000
closed
11 months ago
1
remove install from build_wheels.sh
#34
wxj6000
closed
11 months ago
0
deployment pipeline for pypi
#33
wxj6000
closed
11 months ago
0
PCM solvent models
#32
wxj6000
closed
11 months ago
0
bugfix
#31
wxj6000
closed
11 months ago
0
add scripts for building wheels
#30
wxj6000
closed
11 months ago
0
Cleanup makefile and code refactoring
#29
sunqm
closed
11 months ago
0
Add a method "to_cpu" to convert GPU module to CPU module
#28
sunqm
closed
11 months ago
0
Merge gradient
#27
Walter-Feng
closed
11 months ago
0
Pypi wheel
#26
sunqm
closed
11 months ago
0
Initialize pypi wheel builder
#25
sunqm
closed
11 months ago
0
Custom einsum
#24
sunqm
closed
11 months ago
1
Compilation problem with CUDA
#23
baopengbp
closed
9 months ago
16
Fix bug in polynomial fitting rys_roots
#22
sunqm
closed
12 months ago
0
Cmake option for cuda architecture
#21
sunqm
closed
12 months ago
0
added dockerfile
#20
wxj6000
closed
12 months ago
0
Improve rys roots accuracy
#19
sunqm
closed
12 months ago
0
squash merge
#18
wxj6000
closed
1 year ago
0
sparse CDERI
#17
wxj6000
closed
1 year ago
0
updated contract_jk.cu
#16
wxj6000
closed
1 year ago
0
Squashed commit of the following:
#15
wxj6000
closed
1 year ago
0
Optimize dft integrals computation with sparsity
#14
sunqm
closed
12 months ago
0
Fix dimension bug for h functions
#13
sunqm
closed
1 year ago
0
Hamiltonian computation does not use GPU
#12
Obs01ete
closed
5 months ago
6
Bugfixes in integral screening of scf.get_jk
#11
sunqm
closed
1 year ago
0
Please correct Build & Install instructions
#10
dancbeaulieu
closed
11 months ago
4
Benchmark numbers
#9
alexm-gc
closed
9 months ago
3
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