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graphcore-research
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pyscf-ipu
PySCF on IPU
https://github.com/graphcore-research/pyscf-ipu#readme
Apache License 2.0
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Update project.toml to only have one package
#37
AlexanderMath
closed
1 year ago
0
Refactor density_functional_theory.pt to a "reproduce_neurips_paper_experiments"
#36
AlexanderMath
opened
1 year ago
1
Updating visualization to animate iterations through time instead of …
#35
AlexanderMath
closed
1 year ago
0
For some reason left out visualization code. Adding back in.
#34
AlexanderMath
closed
1 year ago
0
Fix `is_in_prev` in `sparse_symmetric_ERI.py`
#33
AlexanderMath
closed
1 year ago
3
Fix #27; ipu_eigh doesn't work for d<6, fall back to jnp.linalg.eigh
#32
AlexanderMath
closed
1 year ago
1
Improve packaging
#31
awf
closed
1 year ago
0
Don't set exe path at top level
#30
awf
closed
1 year ago
0
Fix some typos
#29
awf
closed
1 year ago
0
replace stringy mols with lists
#28
blazejba
closed
1 year ago
0
Error in `tile_linalg_jacobi` for hydrogen
#27
blazejba
closed
1 year ago
3
Remove jnp.repeat for jax.pmap
#26
AlexanderMath
closed
1 year ago
0
Compute energy ONLY last iteration of pmap_nanoDFT
#25
akrzgc
closed
1 year ago
3
Jax.pmap nanoDFT over 16 IPUs and use ERI sparsity.
#24
AlexanderMath
opened
1 year ago
0
Compute ERI Symmetry Using Jax Sparse Matrix Vector Multiply
#23
AlexanderMath
closed
1 year ago
1
Visualize Empirical ERI sparsity
#22
AlexanderMath
opened
1 year ago
0
enforced immutability on args/opts
#21
mihaipgc
closed
1 year ago
0
Make "opt" hashable
#20
AlexanderMath
closed
1 year ago
0
Make molecule construction less stringy
#19
awf
closed
1 year ago
1
DFT iteration takes 5s but profile only ~100ms
#18
AlexanderMath
opened
1 year ago
9
Add simple QM1B dataset readme.
#17
balancap
closed
1 year ago
0
nanoDFT fails with OOM with IPU backend
#16
hatemhelal
opened
1 year ago
7
adding tip to updated pip to readme
#15
hatemhelal
closed
1 year ago
0
Installing requirements_ipu.txt fails with duplicate jax dependency
#14
ajwilkinson
closed
1 year ago
3
Small improvements to README, updating Paperspace links.
#13
balancap
closed
1 year ago
0
use requirements file in nanoDFT Demo Notebook
#12
hatemhelal
closed
1 year ago
0
Improve robustness of PySCF IPU dataset notebook.
#11
balancap
closed
1 year ago
0
Improving PySCF IPU dataset creation notebook.
#10
balancap
closed
1 year ago
0
Basic DFT dataset generation notebook.
#9
balancap
closed
1 year ago
0
GDB11 filtering and sorting Python script.
#8
balancap
closed
1 year ago
0
nanoDFT Notebook
#7
hatemhelal
closed
1 year ago
0
Update PySCF IPU to TessellateIPU library.
#6
balancap
closed
1 year ago
0
Minimal Paperspace DFT notebook setup.
#5
balancap
closed
1 year ago
0
Improvements following Doug review
#4
balancap
closed
1 year ago
0
Cli
#3
AlexanderMath
closed
1 year ago
0
Update nanoDFT to use jsonargparse
#2
hatemhelal
closed
1 year ago
0
Adding requirements for IPU
#1
hatemhelal
closed
1 year ago
1
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