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Parallel optimisations #47

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Parallel optimisations #47

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Commits on May 3, 2024

  1. adding density matrix, sparse data format(data conversion in Python a… 

    …nd data import in Julia)
    @ChenQianA
    ChenQianA committed May 3, 2024
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Commits on May 20, 2024

  1. predict parallelization

    @ChenQianA
    ChenQianA committed May 20, 2024
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Commits on May 24, 2024

  1. improve the predict parallelization

    @ChenQianA
    ChenQianA committed May 24, 2024
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  2. improve the fitting parallelization

    @ChenQianA
    ChenQianA committed May 24, 2024
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Commits on May 28, 2024

  1. improve the fitting and predicting parallelization

    @ChenQianA
    ChenQianA committed May 28, 2024
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Commits on Jun 2, 2024

  1. parallel across the states, predicting.jl and fitting.jl

    @ChenQianA
    ChenQianA committed Jun 2, 2024
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Commits on Jun 9, 2024

  1. fix some bugs for small molecules like H20

    @ChenQianA
    ChenQianA committed Jun 9, 2024
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Commits on Oct 14, 2024

  1. add the ORCA data conversion to FHI-aims format; error analysis uniti… 

    …ties; an H2O example
    @ChenQianA
    ChenQianA committed Oct 14, 2024
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