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Adding AFQMC tutorial #1844

Merged
merged 122 commits into from
Aug 21, 2024
Merged

Adding AFQMC tutorial #1844

merged 122 commits into from
Aug 21, 2024

Commits on Jul 19, 2024

  1. adding afqmc tutorial

    @zohimchandani @sacpis
    zohimchandani authored and sacpis committed Jul 19, 2024
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  2. moving output files to source folder

    @zohimchandani @sacpis
    zohimchandani authored and sacpis committed Jul 19, 2024
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  3. moving output files to source folder

    @zohimchandani @sacpis
    zohimchandani authored and sacpis committed Jul 19, 2024
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  4. removing the checkpoint files that are saved

    @zohimchandani @sacpis
    zohimchandani authored and sacpis committed Jul 19, 2024
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  5. minor changes for imports

    @sacpis
    sacpis committed Jul 19, 2024
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  6. formatting using yapf

    @sacpis
    sacpis committed Jul 19, 2024
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  7. fix more formatting

    @sacpis
    sacpis committed Jul 19, 2024
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  8. fixing spellings

    @sacpis
    sacpis committed Jul 19, 2024
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  9. sorting

    @sacpis
    sacpis committed Jul 19, 2024
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  10. finally fixing sorting

    @sacpis
    sacpis committed Jul 19, 2024
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  11. finally

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  12. checking

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  13. checking

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    sacpis committed Jul 19, 2024
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  14. cf

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  15. sort

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    sacpis committed Jul 19, 2024
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  16. checking if the script command for sorting works

    @sacpis
    sacpis committed Jul 19, 2024
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  17. adding a new line at the end of file

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    sacpis committed Jul 19, 2024
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  18. keeping the sorted list as it was

    @sacpis
    sacpis committed Jul 19, 2024
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  19. adding a few missing ones

    @sacpis
    sacpis committed Jul 19, 2024
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  20. running spellcheck

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  21. manually sorting

    @sacpis
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  22. one more

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  23. last one

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  24. sorting in bash

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  25. removing unwanted words from the spellcheck_allowlist which are used … 

    …in comments in the code
    @sacpis
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  26. adding backticks to bypass some words from comments

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  27. saving output, commenting out set_target

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  28. adding required packages

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  29. fixing unclosed array

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  30. adding output

    @sacpis
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  31. commenting target to pass validation

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  32. fixing backticks and adding a new line

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  33. adding pynb to tutorials

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    sacpis committed Jul 19, 2024
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  34. adding backtick

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Commits on Aug 5, 2024

  1. Merge branch 'main' into main

    @sacpis
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  2. sorting

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  3. Merge branch 'main' into main

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  4. adding missing dependencies, fixing warning in readme

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  5. Merge branch 'main' of https://github.com/zohimchandani/cuda-quantum

    @sacpis
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  6. adding dependencies in Linux variants wheels files

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  7. Merge branch 'main' into main

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Commits on Aug 6, 2024

  1. Merge branch 'main' into main

    @sacpis
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  2. skipping validation for utils_ipie.py

    @sacpis
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  3. skipping logic for afqmc.ipynb

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  4. ignoring a file for validation

    @sacpis
    sacpis committed Aug 6, 2024
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  5. fixing syntax error

    @sacpis
    sacpis committed Aug 6, 2024
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  6. indenting

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  7. Merge branch 'main' into main

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  8. Merge branch 'main' into main

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  9. formatting inline string

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  10. Merge branch 'main' into main

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Commits on Aug 7, 2024

  1. Merge branch 'main' into main

    @sacpis
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  2. removing third party libs

    @sacpis
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  3. minor changes

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  4. clearing output

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  5. Merge branch 'main' into main

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  6. keeping output

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Commits on Aug 8, 2024

  1. Merge branch 'main' into main

    @sacpis
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  2. adding cudaq version and formatting

    @sacpis
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  3. Merge branch 'main' of https://github.com/zohimchandani/cuda-quantum

    @sacpis
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  4. Merge branch 'main' into main

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  5. adding new line character and removing space

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    sacpis committed Aug 8, 2024
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Commits on Aug 11, 2024

  1. removing spaces

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  2. Merge branch 'main' into main

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  3. reverting changes

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  4. Merge branch 'main' of https://github.com/zohimchandani/cuda-quantum

    @sacpis
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Commits on Aug 12, 2024

  1. making changes as requested

    @sacpis
    sacpis committed Aug 12, 2024
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  2. removing output

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  3. Merge branch 'main' into main

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  4. clearing output

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  5. Merge branch 'main' into main

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  6. adding a new code cell for packages

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  7. Merge branch 'main' of https://github.com/zohimchandani/cuda-quantum

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  8. removing param, params from the allowlist

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  9. Merge branch 'main' into main

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  10. upgrading pyscf to 2.6.2

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Commits on Aug 13, 2024

  1. adding packages in docker_images in order to install it before valida… 

    …ting python notebooks
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  2. Merge branch 'main' into main

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  3. reverting the change for accidental removal of code

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  4. removing packages as the core issue lies in unsetting UCX on the mach… 

    …ine before validating python notebooks
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  5. checking if unset OMPI_MCA_pml is being executed in CI

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Commits on Aug 14, 2024

  1. checking OMPI_MCA_pml value before unsetting it

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  2. Merge branch 'main' into main

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  3. removing print and unsetting value in shell script

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  4. checking OMPI_MCA_pml value

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  5. Merge branch 'main' into main

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  6. removing env var from shell script

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  7. trying to build binaries from source in order to check the compatibil… 

    …ity issue with arm64
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  8. Merge branch 'main' into main

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  9. Revert "trying to build binaries from source in order to check the co… 

    …mpatibility issue with arm64"

This reverts commit e4f8516.
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Commits on Aug 15, 2024

  1. pip installing pyscf only

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  2. trying to install only packages

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  3. formatting

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  4. Merge branch 'main' of https://github.com/zohimchandani/cuda-quantum

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  5. trying to import classes from a module after installing it

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  6. adding pkg-config libhdf5-dev required for pyscf

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  7. adding apt-get update

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  8. adding sudo for apt-get

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  9. Merge branch 'main' into main

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  10. specifying the version of h5py lib

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  11. using pip install to specify version

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Commits on Aug 16, 2024

  1. Merge branch 'main' into main

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Commits on Aug 17, 2024

  1. Merge branch 'main' into main

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  2. removing from module as it is already used in a separate cell

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Commits on Aug 19, 2024

  1. keeping only the necessary imports

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  2. clearing cell output

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  3. Merge branch 'main' into main

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Commits on Aug 20, 2024

  1. Merge branch 'main' into main

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  2. Merge branch 'main' into main

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  3. Merge branch 'main' into main

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  4. setting cudaq target to nvidia

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  5. Merge branch 'main' of https://github.com/zohimchandani/cuda-quantum

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  6. Merge branch 'main' into main

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  7. reverting changes to unrelevant files

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  8. setting h5py to be less than 3.11 rather than equal to 3.10.0

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    sacpis committed Aug 20, 2024
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  9. Merge branch 'main' of https://github.com/zohimchandani/cuda-quantum

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    sacpis committed Aug 20, 2024
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  10. Merge branch 'main' into main

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    sacpis committed Aug 20, 2024
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  11. Merge branch 'main' into main

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    sacpis committed Aug 20, 2024
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Commits on Aug 21, 2024

  1. Merge branch 'main' into main

    @sacpis
    sacpis committed Aug 21, 2024
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  2. adding single quotes around h5py

    @sacpis
    sacpis committed Aug 21, 2024
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  3. Fixing the error FromAsCasing: 'as' and 'FROM' keywords casing do not 

    match
    @sacpis
    sacpis committed Aug 21, 2024
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  4. Merge branch 'main' into main

    @sacpis
    sacpis committed Aug 21, 2024
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