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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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Implementation of integrals over Gaussian orbitals
#87
hatemhelal
closed
1 year ago
2
Improve efficiency of sparse symmetric ERI
#86
blazejba
opened
1 year ago
1
Similarities between DFT and Deep Learning
#85
AlexanderMath
opened
1 year ago
0
Pmap nanodft
#84
AlexanderMath
closed
1 year ago
1
Molecular integral methods implemented in JAX for the IPU
#83
hatemhelal
closed
1 year ago
0
52 number of integrals overflows in int32
#82
mihaipgc
closed
1 year ago
0
Hard: Implement Implicit QR algorithm with Hessenberg decomposition and shift/defalte tricks.
#81
AlexanderMath
opened
1 year ago
6
Improve install experience for different use cases
#80
hatemhelal
closed
1 year ago
3
test
#79
awf
closed
1 year ago
0
the effect of grid_ao sparsification on energy error
#78
blazejba
closed
1 year ago
6
Add CPU test cases to continuous integration
#77
AlexanderMath
closed
1 year ago
3
Only initialise DIIS history when using DIIS
#76
hatemhelal
closed
1 year ago
0
Notebooks
#75
awf
opened
1 year ago
0
Updating requirements files
#74
hatemhelal
closed
1 year ago
0
Add a contribution guide
#73
hatemhelal
closed
1 year ago
0
Only list nbmake in `test_requirements.txt`
#72
hatemhelal
closed
1 year ago
0
adding doc strings for IterationState
#71
hatemhelal
closed
1 year ago
0
Additional documentation for `IterationState` in nanoDFT
#70
hatemhelal
closed
1 year ago
0
Update requirements.txt
#69
AlexanderMath
closed
1 year ago
3
Fixing missing requirements and hardcoding version of jaxtypes to old…
#68
AlexanderMath
closed
1 year ago
0
Single package
#67
blazejba
closed
1 year ago
0
Compute forces on the IPU.
#66
AlexanderMath
opened
1 year ago
3
Molecule similarity aware `jax.vmap(nanoDFT)`
#65
AlexanderMath
opened
1 year ago
1
SPICE amino acids for --mol_str
#64
paolot-gc
closed
1 year ago
0
Compute "ERI redundancies" on IPU
#63
AlexanderMath
opened
1 year ago
3
Rewrite numerical animation visualization to tool in `utils/`
#62
AlexanderMath
opened
1 year ago
0
Can we utilize sparsity in `grid_AO`?
#61
AlexanderMath
closed
1 year ago
2
Automatically download public examples to run in `nanoDFT.py`
#60
AlexanderMath
opened
1 year ago
0
Some README changes
#59
awf
closed
1 year ago
0
Update sparse_symmetric_ERI.py - fix artefact from previous refactoring
#58
mihaipgc
closed
1 year ago
0
added ERI/einsum visualisation notebook with reshape and swap
#57
mihaipgc
closed
1 year ago
0
WIP: Adding NamedTuple responsible for carrying DFT iteration state
#56
hatemhelal
closed
1 year ago
1
Make use of ERI redundancies
#55
awf
opened
1 year ago
0
Make vals into NamedTuple/dataclass
#54
awf
closed
1 year ago
0
Protect under opts.diis
#53
awf
closed
1 year ago
0
Number of integrals overflows in int32.
#52
AlexanderMath
closed
1 year ago
2
Adding threshold
#51
AlexanderMath
closed
1 year ago
0
Update sparse_symmetric_ERI.py
#50
mihaipgc
closed
1 year ago
0
Refactor - remove ordering trick
#49
mihaipgc
closed
1 year ago
0
ERI[np.abs(eri)<threshold] = 0 experiment
#48
AlexanderMath
opened
1 year ago
0
Sparse symmetric eri
#47
AlexanderMath
closed
1 year ago
0
Add notebook-tests status badge to readme
#46
hatemhelal
closed
1 year ago
0
Fix #23 and #33: compute repetitions for symmetric indices
#45
mihaipgc
closed
1 year ago
1
Initialize `eigh` by previous iteration.
#44
AlexanderMath
opened
1 year ago
1
Investigate numerical errors in `nanoDFT.py`
#43
AlexanderMath
opened
1 year ago
1
Compute energy ONLY last iteration of pmap_nanoDFT #25
#42
akrzgc
closed
1 year ago
0
Adding datasheet from our papers supplementary material.
#41
AlexanderMath
closed
1 year ago
1
Wrong name in animation title; fixing both code and gif.
#40
AlexanderMath
closed
1 year ago
0
System integration tests for nanoDFT Demo Notebook
#39
hatemhelal
closed
1 year ago
5
Add github action for basic pass/fail testing of notebooks
#38
hatemhelal
closed
1 year ago
0
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