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numba accelerated findDuplicateVectors #596

Merged
merged 12 commits into from
Jan 9, 2024
Merged

numba accelerated findDuplicateVectors #596

merged 12 commits into from
Jan 9, 2024

Commits on Jan 4, 2024

  1. first commit to numba-fy the findDuplicateVectors routine. Function i… 

    …s 3x faster after first compile.
    @saransh13 @psavery
    saransh13 authored and psavery committed Jan 4, 2024
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  2. Tested. Most likely found a bug in existing code.

    @saransh13 @psavery
    saransh13 authored and psavery committed Jan 4, 2024
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  3. Use nan mask only once.

    @saransh13 @psavery
    saransh13 authored and psavery committed Jan 4, 2024
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  4. rename function to use numba one across library.

    @saransh13 @psavery
    saransh13 authored and psavery committed Jan 4, 2024
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  5. PEP8

    @saransh13 @psavery
    saransh13 authored and psavery committed Jan 4, 2024
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  6. Only check for nans once 

    Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
    @psavery
    psavery committed Jan 4, 2024
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Commits on Jan 5, 2024

  1. fix logic errors.

    @saransh13
    saransh13 committed Jan 5, 2024
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  2. Reduce the number of numba threads 

    Too many numba threads are causing allocator contention. Therefore
we can limit the number of numba threads to 8.

Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
    @psavery
    psavery committed Jan 5, 2024
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Commits on Jan 7, 2024

  1. fix bug

    @saransh13
    saransh13 committed Jan 7, 2024
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Commits on Jan 9, 2024

  1. output matches the old code, but no real speedup anymore.

    @saransh13
    saransh13 committed Jan 9, 2024
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  2. Remove limit_numba_threads() 

    It's not in parallel anymore, so we don't need it.

Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
    @psavery
    psavery committed Jan 9, 2024
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  3. Lazily compute structure factor 

    Instead of computing the structure factor every time a property of the
material changes, flag the structure factor as invalid, and only re-compute
it if it is requested.

This significantly speeds up interaction with the lattice parameter, such
as with the PT sliders.

Signed-off-by: Patrick Avery <patrick.avery@kitware.com>
    @psavery
    psavery committed Jan 9, 2024
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