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A new LibXC interface based on CFFI and new MC-DCFT code #70

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A new LibXC interface based on CFFI and new MC-DCFT code #70

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Commits on Aug 14, 2024

  1. new libxc interface

    @Dayou-Zhang
    Dayou-Zhang committed Aug 14, 2024
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  2. add cffi dependency

    @Dayou-Zhang
    Dayou-Zhang committed Aug 14, 2024
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  3. fix cffi dependency

    @Dayou-Zhang
    Dayou-Zhang committed Aug 14, 2024
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Commits on Aug 16, 2024

  1. bug fix

    @Dayou-Zhang
    Dayou-Zhang committed Aug 16, 2024
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Commits on Aug 17, 2024

  1. improve libxc interface - migrate all ctypes interfaces to cffi

    @Dayou-Zhang
    Dayou-Zhang committed Aug 17, 2024
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  2. bug fix

    @Dayou-Zhang
    Dayou-Zhang committed Aug 17, 2024
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Commits on Aug 24, 2024

  1. optimize performance for libxc interface

    @Dayou-Zhang
    Dayou-Zhang committed Aug 24, 2024
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  2. libxc interface enhancement

    @Dayou-Zhang
    Dayou-Zhang committed Aug 24, 2024
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Commits on Aug 27, 2024

  1. use new libxc interface for mcdcft

    @Dayou-Zhang
    Dayou-Zhang committed Aug 27, 2024
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Commits on Sep 13, 2024

  1. new mcdcft implementation

    @Dayou-Zhang
    Dayou-Zhang committed Sep 13, 2024
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  2. clean up

    @Dayou-Zhang
    Dayou-Zhang committed Sep 13, 2024
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  3. clean up

    @Dayou-Zhang
    Dayou-Zhang committed Sep 13, 2024
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Commits on Sep 14, 2024

  1. Merge branch 'pyscf:master' into mc-dcft

    @Dayou-Zhang
    Dayou-Zhang authored Sep 14, 2024
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  2. use Python 3.8 for automated test - trexio no longer publish wheels f… 

    …or cp37, which makes HDF5 backend missing for trexio
    @Dayou-Zhang
    Dayou-Zhang committed Sep 14, 2024
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Commits on Sep 17, 2024

  1. improve mcdcft __init__

    @Dayou-Zhang
    Dayou-Zhang committed Sep 17, 2024
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Commits on Sep 21, 2024

  1. clean up and performance enhancement

    @Dayou-Zhang
    Dayou-Zhang committed Sep 21, 2024
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Commits on Sep 24, 2024

  1. add mcdcft preset

    @Dayou-Zhang
    Dayou-Zhang committed Sep 24, 2024
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Commits on Sep 25, 2024

  1. clean up, improve comments, and fix examples

    @Dayou-Zhang
    Dayou-Zhang committed Sep 25, 2024
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  2. fix edge case: natorb from molden file may not be square matrix

    @Dayou-Zhang
    Dayou-Zhang committed Sep 25, 2024
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Commits on Sep 26, 2024

  1. improve example and test; enhance chkfile handling

    @Dayou-Zhang
    Dayou-Zhang committed Sep 26, 2024
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  2. Merge branch 'pyscf:master' into mc-dcft

    @Dayou-Zhang
    Dayou-Zhang authored Sep 26, 2024
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  3. Merge branch pyscf:master into mc-dcft

    @Dayou-Zhang
    Dayou-Zhang committed Sep 26, 2024
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Commits on Sep 27, 2024

  1. update libxc interface according to PySCF 2.7 (commit 410d960)

    @Dayou-Zhang
    Dayou-Zhang committed Sep 27, 2024
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  2. Revert "use Python 3.8 for automated test - trexio no longer publish … 

    …wheels for cp37, which makes HDF5 backend missing for trexio"

This reverts commit fe54aa1.
    @Dayou-Zhang
    Dayou-Zhang committed Sep 27, 2024
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  3. Merge branch 'pyscf:master' into mc-dcft

    @Dayou-Zhang
    Dayou-Zhang authored Sep 27, 2024
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  4. add comments to files adapted from PySCF core modules

    @Dayou-Zhang
    Dayou-Zhang committed Sep 27, 2024
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Commits on Sep 29, 2024

  1. implement LibXC interface using CFFI ABI mode

    @Dayou-Zhang
    Dayou-Zhang committed Sep 29, 2024
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Commits on Sep 30, 2024

  1. add example to set MC-DCFT functional parameters

    @Dayou-Zhang
    Dayou-Zhang committed Sep 30, 2024
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Commits on Nov 27, 2024

  1. new LibXC interface based on ctypes

    @Dayou-Zhang
    Dayou-Zhang committed Nov 27, 2024
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  2. resolve conflict

    @Dayou-Zhang
    Dayou-Zhang committed Nov 27, 2024
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  3. Merge branch 'pyscf:master' into mc-dcft

    @Dayou-Zhang
    Dayou-Zhang authored Nov 27, 2024
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Commits on Nov 28, 2024

  1. bug fix

    @Dayou-Zhang
    Dayou-Zhang committed Nov 28, 2024
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