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Pull requests: graphcore-research/pyscf-ipu

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Pull requests list

Enable pmap for ERI value computation and sparse einsum and DFT integration
#134 opened Nov 6, 2023 by mihaipgc Contributor • Draft
Adding cycle count and benchmarks .
#132 opened Oct 28, 2023 by AlexanderMath Contributor Loading…
Usability fixes for mol_str, min interatomic dist
#130 opened Oct 19, 2023 by paolot-gc Contributor Loading…
1
Add performance tests
#129 opened Oct 19, 2023 by akrzgc Contributor Loading…
3 of 5 tasks
2
Lookup for binomial_factor
#125 opened Oct 11, 2023 by awf Collaborator • Draft
1
Expanded derivations in gto_integrals notebook
#124 opened Oct 11, 2023 by hatemhelal Contributor Loading…
1
@hatemhelal
1
add algebraic trick for ipu_eigh initialisation
#104 opened Sep 21, 2023 by akrzgc Contributor Loading…
7
WIP: nuclear gradients
#101 opened Sep 20, 2023 by hatemhelal Contributor • Draft
3 of 6 tasks
1
@hatemhelal
20
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