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Merge updates from main#131

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mihaipgc merged 72 commits intocombine-sparse-symmetric-with-eri-computationgraphcore-research/pyscf-ipu:combine-sparse-symmetric-with-eri-computationfrom maingraphcore-research/pyscf-ipu:mainCopy head branch name to clipboardOct 25, 2023

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Commits on Sep 19, 2023

• Fix dataset notebook link

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• Merged files, removed pmap_experimental.

  

  alexandermath

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• Moving main back into function so CLI pass.

  

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• Update README.md

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• Fixing import.

  

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• Fixing another import.

  

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• Fixing import; only import tesselate stuff if user uses backend=ipu argument.

  

  alexandermath

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• Update nanoDFT.py

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• Fixing another import.

  

  alexandermath

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• Merge branch 'merge_nanoDFT' of github.com:graphcore-research/pyscf-ipu-public into merge_nanoDFT

  

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• Fixing import

  

  alexandermath

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• Adding contribution guide and enable copyright checks as a pre-commit hook (#91)

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Commits on Sep 20, 2023

• Update nanoDFT.py

  AlexanderMath

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• Update nanoDFT.py

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• Update nanoDFT.py

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• Fixing merge of E_J and E_K into E_diff_JK

  

  alexandermath

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• Merge pull request #97 from graphcore-research/merge_nanoDFT

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• Notebook for SPICE nao_nr() stats

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• Adding fullerene c20, c100 and c180.

  

  alexandermath

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• Initial refactor on grad.py

  

  alexandermath

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• simplified python grad code calling libcint.

  

  alexandermath

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• Adding draft for forces.

  

  alexandermath

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Commits on Sep 21, 2023

• Merge pull request #103 from graphcore-research/add_fullerene

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• Merge pull request #102 from graphcore-research/SPICE-nao_nr

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• work

  

  alexandermath

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• adding all integrals

  

  alexandermath

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• Refactor notebook (#90)

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• Configure pytest to show stdout and use verbose outputs (#99)

  hatemhelal

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Commits on Sep 22, 2023

• Configure additional linters as pre-commit checks (#106)

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• Swap links

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• Work on libcint.c

  

  alexandermath

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• Merge pull request #96 from graphcore-research/awf/README

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Commits on Sep 25, 2023

• work on integrals.

  

  alexandermath

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• Add copyright check as separate step (#108)

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• compile script for cpp compile; both c++ and c compiles.

  

  alexandermath

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• Adding support for float32 through #define dtype float/double.

  

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Commits on Sep 27, 2023

• adding tools for plotting with py3dmol (#109)

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• Add function decorator for comparing fp64 to fp32 (#110)

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Commits on Sep 29, 2023

• All one electron integrals passing for C++, IPU_model and IPU for H2 in STO3G. Errors are ~ 1e-7.

  

  alexandermath

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Commits on Sep 30, 2023

• Got ERI to pass. Next is eri_grad. After this, will have to fix a bunch of suff: 1) float/double implciit slowdown (2) parallelize over tiles (3) controll number of rys_roots/c2s code we store on t…

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• Refactoring special function implementations (#112)

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• Got derivative of ERI.

  

  alexandermath

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• Cleaning up folder and test cases.

  

  alexandermath

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• Cleaned a few things.

  

  alexandermath

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• Prettified test cases and put output in readme.

  

  alexandermath

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• Changing name to popcint.

  

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• changing folder name

  

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• Update readme.MD

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• Update readme.MD

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Commits on Oct 1, 2023

• Adding python suppor/test to help with tilemapping.

  

  alexandermath

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• adding single ipu profiling to direct.sh script.

  

  alexandermath

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• Fixed bug in script to run test cases.

  

  alexandermath

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• Adding quick test case with all cpu using -skipipu. Neat for quickly checking if introduced any bugs, comparing different basis sets, molecules, etc.

  

  alexandermath

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• Merge branch 'main' into libcint

  

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Commits on Oct 3, 2023

• use 2d pos if 3d pos not found

  

  Blazej Banaszewski

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Commits on Oct 4, 2023

• Update pyscf_ipu/electron_repulsion/direct.sh

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Commits on Oct 6, 2023

• add num_error visualisation on demand

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Commits on Oct 9, 2023

• Merge pull request #115 from graphcore-research/bb/pubchem_2d_positions

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• Series implementation of auxiliary gamma function (#119)

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Commits on Oct 10, 2023

• Reorganise unit tests to better match source layout (#122)

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• sparse grid ao along (0,2) axes

  

  Blazej Banaszewski

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• print sparsity llevels before deleting elements

  

  Blazej Banaszewski

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• Merge pull request #114 from graphcore-research/bb/low-hanging-sparse-grid-ao

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• Add binom factor notebook (#123)

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• Merge pull request #118 from graphcore-research/visualise_num_error

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Commits on Oct 12, 2023

• Merge branch 'libcint' of github.com:graphcore-research/pyscf-ipu into libcint

  

  alexandermath

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• Removing fixed sizes by using InOut instead of Input. Added TODO explaining long term solution.

  

  alexandermath

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• Fixed kinetic grad and added a todo.

  

  alexandermath

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• Changed so re-use same graph for nuc/kin/ovlp (similar for grad versions).

  

  alexandermath

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Commits on Oct 13, 2023

• Merge pull request #113 from graphcore-research/libcint

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Commits on Oct 17, 2023

• Update basisset to use numpy over jax.numpy (#126)

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Commits on Oct 18, 2023

• Add function for computing the nuclear repulsion energy (#127)

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