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Feature: support automatic binary output of charge density #4991

Merged
merged 18 commits into from
Aug 28, 2024
Merged

Feature: support automatic binary output of charge density #4991

merged 18 commits into from
Aug 28, 2024

Commits on Aug 15, 2024

  1. stash

    @kirk0830
    kirk0830 committed Aug 15, 2024
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Commits on Aug 16, 2024

  1. serial version ready

    @kirk0830
    kirk0830 committed Aug 16, 2024
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Commits on Aug 22, 2024

  1. stash

    @kirk0830
    kirk0830 committed Aug 22, 2024
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Commits on Aug 23, 2024

  1. making parallelization

    @kirk0830
    kirk0830 committed Aug 23, 2024
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  2. what is wrong???

    @kirk0830
    kirk0830 committed Aug 23, 2024
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  3. seems the latter rank will directly overwrite the content...

    @kirk0830
    kirk0830 committed Aug 23, 2024
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  4. update binary file

    @kirk0830
    kirk0830 committed Aug 23, 2024
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  5. Merge branch 'develop' into out-chg-bin

    @kirk0830
    kirk0830 committed Aug 23, 2024
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  6. update makefile

    @kirk0830
    kirk0830 committed Aug 23, 2024
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  7. rename the output charge density file

    @kirk0830
    kirk0830 committed Aug 23, 2024
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  8. disable the auto-output of charge density binary in integrated test

    @kirk0830
    kirk0830 committed Aug 23, 2024
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Commits on Aug 24, 2024

  1. Revert "disable the auto-output of charge density binary in integrate… 

    …d test"

This reverts commit 66f46bc.

revert the addition of `out_chg -1` line for integrated tests
    @kirk0830
    kirk0830 committed Aug 24, 2024
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  2. Merge branch 'develop' into out-chg-bin

    @kirk0830
    kirk0830 committed Aug 24, 2024
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Commits on Aug 25, 2024

  1. adjust dense grid for ultrasoft pseudopotential case

    @kirk0830
    kirk0830 committed Aug 25, 2024
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Commits on Aug 26, 2024

  1. change raw pointer to std::vector

    @kirk0830
    kirk0830 committed Aug 26, 2024
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  2. Merge branch 'develop' into out-chg-bin

    @kirk0830
    kirk0830 committed Aug 26, 2024
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  3. replace the bug-prone MPI_bcast on vector3 to std::vector

    @kirk0830
    kirk0830 committed Aug 26, 2024
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  4. Merge branch 'out-chg-bin' of https://github.com/kirk0830/abacus-develop 

     into out-chg-bin
    @kirk0830
    kirk0830 committed Aug 26, 2024
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