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Issues list

Code tidying
#128 opened Oct 18, 2023 by awf
2 tasks
@awf
Add derivation for binom_factor
#120 opened Oct 9, 2023 by hatemhelal
1
@hatemhelal
Excessive padding used in eri_primitives
#117 opened Oct 4, 2023 by hatemhelal
@hatemhelal
1
Investigate long compilation time with eri_primitives when using vmap
#105 opened Sep 21, 2023 by hatemhelal
@awf @hatemhelal
4
Do everything except one operation in float64
#100 opened Sep 20, 2023 by AlexanderMath
@awf @hatemhelal @balancap
3
Add performance benchmark tests enhancement New feature or request
#98 opened Sep 20, 2023 by hatemhelal
@balancap @akrzgc
2
Port libcint to poplar.
#95 opened Sep 19, 2023 by AlexanderMath
@awf @AlexanderMath
Merge nanoDFT and experimental_nanoDFT
#94 opened Sep 19, 2023 by AlexanderMath
@AlexanderMath
Add ipu specialised implementations of special functions used in experimental.integrals
#93 opened Sep 19, 2023 by hatemhelal
2
Implement conversion from cartesian to spherical basis in experimental.integrals
#92 opened Sep 19, 2023 by hatemhelal
Incorporate type annotations including the array shape in nanoDFT IterationState class documentation Improvements or additions to documentation
#89 opened Sep 18, 2023 by hatemhelal
Use sparse representation for grid_AO and write sparse matmul for exchange_correlation(...)
#88 opened Sep 14, 2023 by blazejba
@blazejba
Improve efficiency of sparse symmetric ERI
#86 opened Sep 14, 2023 by blazejba
1
Similarities between DFT and Deep Learning backlog
#85 opened Sep 14, 2023 by AlexanderMath
Hard: Implement Implicit QR algorithm with Hessenberg decomposition and shift/defalte tricks. backlog
#81 opened Sep 11, 2023 by AlexanderMath
@awf @balancap
@paolot-gc @akrzgc
6
Notebooks epic
#75 opened Sep 6, 2023 by awf
2 of 9 tasks
Compute forces on the IPU. epic
#66 opened Sep 4, 2023 by AlexanderMath
1
@awf @hatemhelal
3
Molecule similarity aware jax.vmap(nanoDFT)
#65 opened Sep 4, 2023 by AlexanderMath
1
Compute "ERI redundancies" on IPU
#63 opened Sep 1, 2023 by AlexanderMath
@mihaipgc
3
Rewrite numerical animation visualization to tool in utils/
#62 opened Sep 1, 2023 by AlexanderMath
Automatically download public examples to run in nanoDFT.py
#60 opened Sep 1, 2023 by AlexanderMath
@paolot-gc
Make use of ERI redundancies epic
#55 opened Aug 30, 2023 by awf
ERI[np.abs(eri)<threshold] = 0 experiment
#48 opened Aug 29, 2023 by AlexanderMath
@paolot-gc
Initialize eigh by previous iteration.
#44 opened Aug 24, 2023 by AlexanderMath
@balancap @akrzgc
1
Investigate numerical errors in nanoDFT.py
#43 opened Aug 24, 2023 by AlexanderMath
@paolot-gc @akrzgc
1
ProTip! Exclude everything labeled bug with -label:bug.