Code

Libcint#113

Code

Merged

AlexanderMath merged 29 commits intomaingraphcore-research/pyscf-ipu:mainfrom libcintgraphcore-research/pyscf-ipu:libcintCopy head branch name to clipboardOct 13, 2023

+29,412-1

Commits

Commits on Sep 20, 2023

• Initial refactor on grad.py

  

  alexandermath

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  fb4e143

• simplified python grad code calling libcint.

  

  alexandermath

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  cb8306e

• Adding draft for forces.

  

  alexandermath

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  323ad04

Commits on Sep 21, 2023

• work

  

  alexandermath

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  610d64f

• adding all integrals

  

  alexandermath

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  93cc525

Commits on Sep 22, 2023

• Work on libcint.c

  

  alexandermath

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  549e9e8

Commits on Sep 25, 2023

• work on integrals.

  

  alexandermath

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  a5fc8f5

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

  

  alexandermath

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  9fc56f0

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

  

  alexandermath

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  8b8b931

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

  committed
  91f5ee2

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…

  Show description for 4538635
  

  alexandermath

  committed
  4538635

• Got derivative of ERI.

  

  alexandermath

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  77175ed

• Cleaning up folder and test cases.

  

  alexandermath

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  bc71a2d

• Cleaned a few things.

  

  alexandermath

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  575dedf

• Prettified test cases and put output in readme.

  

  alexandermath

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  0571e79

• Changing name to popcint.

  

  alexandermath

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  53c07ca

• changing folder name

  

  alexandermath

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  9cf216f

• Update readme.MD

  AlexanderMath

  authored
  6c18443

• Update readme.MD

  AlexanderMath

  authored
  b92cbf2

Commits on Oct 1, 2023

• Adding python suppor/test to help with tilemapping.

  

  alexandermath

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  8ce74ac

• adding single ipu profiling to direct.sh script.

  

  alexandermath

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  20f62ea

• Fixed bug in script to run test cases.

  

  alexandermath

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  46a26f7

• 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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  187e308

• Merge branch 'main' into libcint

  

  alexandermath

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  c94b49d

Commits on Oct 4, 2023

• Update pyscf_ipu/electron_repulsion/direct.sh

  Show description for a833f50
  

  AlexanderMath

  and

  awf

  authored
  a833f50

Commits on Oct 12, 2023

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

  

  alexandermath

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  6adaf39

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

  

  alexandermath

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  6909bb6

• Fixed kinetic grad and added a todo.

  

  alexandermath

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  2fb81a0

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

  

  alexandermath

  committed
  083f762