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Support electronic temperature #258

Merged
merged 29 commits into from
Sep 4, 2024
Merged

Support electronic temperature #258

merged 29 commits into from
Sep 4, 2024

Commits on Aug 26, 2024

  1. add support for ele temp 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Aug 26, 2024
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Commits on Aug 27, 2024

  1. fix syntax error 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Aug 27, 2024
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  2. Work around dpdata only support custom dtypes for labeled system 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Aug 27, 2024
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  3. Merge branch 'master' into ele_temp

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    zjgemi committed Aug 27, 2024
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  4. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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    pre-commit-ci[bot] committed Aug 27, 2024
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  5. fix type check 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Aug 27, 2024
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  6. fix typo 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Aug 27, 2024
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  7. fix UTs 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Aug 27, 2024
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  8. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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    pre-commit-ci[bot] committed Aug 27, 2024
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  9. convert ele_temp to float 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Aug 27, 2024
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  10. Merge branch 'ele_temp' of github.com:zjgemi/dpgen2 into ele_temp

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    zjgemi committed Aug 27, 2024
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  11. get ele temp from lammps log 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Aug 27, 2024
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  12. add arg use_ele_temp to RunLmp 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Aug 27, 2024
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  13. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  14. support ele_temp in CollectData 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Aug 27, 2024
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  15. Merge branch 'ele_temp' of github.com:zjgemi/dpgen2 into ele_temp

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  16. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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Commits on Aug 28, 2024

  1. handle optional outputs in traj render 

    Signed-off-by: zjgemi <[email protected]>
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  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  3. fix ntraj 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Aug 28, 2024
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  4. Merge branch 'ele_temp' of github.com:zjgemi/dpgen2 into ele_temp

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    zjgemi committed Aug 28, 2024
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Commits on Sep 3, 2024

  1. add comments and UTs 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Sep 3, 2024
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  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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    pre-commit-ci[bot] committed Sep 3, 2024
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  3. Upgrade dpdata and remove workarounds about dpdata 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Sep 3, 2024
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  4. Merge branch 'ele_temp' of github.com:zjgemi/dpgen2 into ele_temp

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    zjgemi committed Sep 3, 2024
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  5. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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    pre-commit-ci[bot] committed Sep 3, 2024
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Commits on Sep 4, 2024

  1. add UTs 

    Signed-off-by: zjgemi <[email protected]>
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    zjgemi committed Sep 4, 2024
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  2. Merge branch 'master' into ele_temp

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    zjgemi committed Sep 4, 2024
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  3. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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    pre-commit-ci[bot] committed Sep 4, 2024
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