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merge devel to master #562

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merged 19 commits into from
Oct 31, 2023
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Commits on Sep 8, 2023

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Commits on Sep 13, 2023

  1. [pre-commit.ci] pre-commit autoupdate (deepmodeling#539)

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    updates:
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Commits on Sep 15, 2023

  1. support assigning 'type_map' for mixed_type (deepmodeling#540)

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    iProzd and pre-commit-ci[bot] committed Sep 15, 2023
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Commits on Sep 18, 2023

  1. replace the old data type with the same name and throw warning (deepm…

    …odeling#541)
    
    When a data type is unexpectedly registered twice, the behavior of some
    methods will be strange (for example, `append`).
    
    For this reason, the old one is replaced, and a warning is thrown.
    
    ---------
    
    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
    Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
    njzjz and pre-commit-ci[bot] committed Sep 18, 2023
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Commits on Sep 20, 2023

  1. [pre-commit.ci] pre-commit autoupdate (deepmodeling#542)

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    v0.0.290](astral-sh/ruff-pre-commit@v0.0.288...v0.0.290)
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Commits on Sep 27, 2023

  1. [pre-commit.ci] pre-commit autoupdate (deepmodeling#545)

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Commits on Oct 5, 2023

  1. [pre-commit.ci] pre-commit autoupdate (deepmodeling#547)

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Commits on Oct 10, 2023

  1. [pre-commit.ci] pre-commit autoupdate (deepmodeling#548)

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    updates:
    - [github.com/pre-commit/pre-commit-hooks: v4.4.0 →
    v4.5.0](pre-commit/pre-commit-hooks@v4.4.0...v4.5.0)
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Commits on Oct 11, 2023

  1. fix(abacus): fix bug to read the data when relax job not set cal_stre…

    …ss (deepmodeling#549)
    
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    pxlxingliang and pre-commit-ci[bot] committed Oct 11, 2023
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Commits on Oct 13, 2023

  1. docs: try dpdata online (deepmodeling#552)

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz and pre-commit-ci[bot] committed Oct 13, 2023
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Commits on Oct 15, 2023

  1. limit the filename length dumped by MultiSystems (deepmodeling#554)

    Fix deepmodeling#553.
    
    ---------
    
    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
    Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
    njzjz and pre-commit-ci[bot] committed Oct 15, 2023
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Commits on Oct 20, 2023

  1. update issue templates (deepmodeling#557)

    Copied from DeePMD-kit with minor changes, which I think is good enough.
    njzjz committed Oct 20, 2023
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Commits on Oct 24, 2023

  1. [pre-commit.ci] pre-commit autoupdate (deepmodeling#559)

    <!--pre-commit.ci start-->
    updates:
    - [github.com/psf/black: 23.9.1 →
    23.10.0](psf/black@23.9.1...23.10.0)
    - [github.com/astral-sh/ruff-pre-commit: v0.0.292 →
    v0.1.1](astral-sh/ruff-pre-commit@v0.0.292...v0.1.1)
    <!--pre-commit.ci end-->
    
    ---------
    
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  2. [pre-commit.ci] pre-commit autoupdate (deepmodeling#559)

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    updates:
    - [github.com/psf/black: 23.9.1 →
    23.10.0](psf/black@23.9.1...23.10.0)
    - [github.com/astral-sh/ruff-pre-commit: v0.0.292 →
    v0.1.1](astral-sh/ruff-pre-commit@v0.0.292...v0.1.1)
    <!--pre-commit.ci end-->
    
    ---------
    
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Commits on Oct 30, 2023

  1. add decrecaption warning when dpdata throws errors while parsing cp2k (

    …deepmodeling#558)
    
    Squashed commit of the following:
    
    commit dfb6191
    Merge: 1b55e6c 5028af6
    Author: Yongbin Zhuang <38876805+robinzyb@users.noreply.github.com>
    Date:   Mon Oct 30 22:02:15 2023 +0100
    
        add decrecaption warning when dpdata throws errors while parsing cp2k (deepmodeling#558)
    
    commit 5028af6
    Author: robinzyb <38876805+robinzyb@users.noreply.github.com>
    Date:   Mon Oct 30 21:28:21 2023 +0100
    
        raise PendingDeprecationWarning
    
    commit 3ee373d
    Author: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
    Date:   Mon Oct 30 19:51:57 2023 +0000
    
        [pre-commit.ci] auto fixes from pre-commit.com hooks
    
        for more information, see https://pre-commit.ci
    
    commit cec3fc2
    Author: robinzyb <38876805+robinzyb@users.noreply.github.com>
    Date:   Mon Oct 30 20:51:26 2023 +0100
    
        add exact except for the cp2k plugin.
    
    commit 7a09854
    Author: robinzyb <38876805+robinzyb@users.noreply.github.com>
    Date:   Mon Oct 30 20:38:23 2023 +0100
    
        fixed typo in checking cp2k pattern match.
    
    commit 1a4b985
    Author: robinzyb <38876805+robinzyb@users.noreply.github.com>
    Date:   Mon Oct 30 14:34:50 2023 +0100
    
        update error for cp2k aimdoutput if none pattern is matched
    
    commit a1a171a
    Merge: 621d686 1b55e6c
    Author: Yongbin Zhuang <38876805+robinzyb@users.noreply.github.com>
    Date:   Mon Oct 30 13:59:10 2023 +0100
    
        Merge branch 'deepmodeling:devel' into devel
    
    commit 621d686
    Author: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
    Date:   Fri Oct 20 22:53:54 2023 +0000
    
        [pre-commit.ci] auto fixes from pre-commit.com hooks
    
        for more information, see https://pre-commit.ci
    
    commit 03cc010
    Author: robinzyb <38876805+robinzyb@users.noreply.github.com>
    Date:   Sat Oct 21 00:50:51 2023 +0200
    
        add decrecaption warning when dpdata throws errors while parsing cp2k
    
    commit 0576449
    Merge: 4840bbc dbe2bc9
    Author: Yongbin Zhuang <38876805+robinzyb@users.noreply.github.com>
    Date:   Sat Oct 21 00:30:18 2023 +0200
    
        Merge branch 'deepmodeling:devel' into devel
    
    commit 4840bbc
    Author: robinzyb <38876805+robinzyb@users.noreply.github.com>
    Date:   Thu Sep 7 14:12:19 2023 +0200
    
        Update README.md for recommendation of using cp2kdata
    robinzyb authored and njzjz committed Oct 30, 2023
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Commits on Oct 31, 2023

  1. abacus: update the read of stress and force for ABACUS v3.4.1 (deepmo…

    …deling#560)
    
    Signed-off-by: Peng Xingliang <91927439+pxlxingliang@users.noreply.github.com>
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  2. [pre-commit.ci] pre-commit autoupdate (deepmodeling#561)

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    23.10.1](psf/black@23.10.0...23.10.1)
    - [github.com/astral-sh/ruff-pre-commit: v0.1.1 →
    v0.1.3](astral-sh/ruff-pre-commit@v0.1.1...v0.1.3)
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