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Support minimization in dplr #2584

Merged
merged 11 commits into from
Jun 5, 2023
Merged

Support minimization in dplr #2584

merged 11 commits into from
Jun 5, 2023

Commits on Jun 2, 2023

  1. support minimization in dplr

    @Yi-FanLi
    Yi-FanLi committed Jun 2, 2023
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  2. check if the periodic images of a bonded pair are on the same processor

    @Yi-FanLi
    Yi-FanLi committed Jun 2, 2023
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  3. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Jun 2, 2023
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Commits on Jun 3, 2023

  1. fix a bug in get_valid_pairs

    @Yi-FanLi
    Yi-FanLi committed Jun 3, 2023
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  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Jun 3, 2023
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  3. The correct local atom index range is >= 0.

    @Yi-FanLi
    Yi-FanLi committed Jun 3, 2023
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  4. revert the changes in get_valid_pairs

    @Yi-FanLi
    Yi-FanLi committed Jun 3, 2023
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  5. Use min_pre_exchange to make WC positioned at corresponding real atom… 

    …s before applying pbc.
    @Yi-FanLi
    Yi-FanLi committed Jun 3, 2023
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  6. Declare min_pre_exchange in fix_dplr.h

    @Yi-FanLi
    Yi-FanLi committed Jun 3, 2023
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  7. add unittest for minimize dplr

    @Yi-FanLi
    Yi-FanLi committed Jun 3, 2023
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  8. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
    @pre-commit-ci
    pre-commit-ci[bot] committed Jun 3, 2023
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