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make pairwise_dprc model work with MPI #2818

Merged
merged 15 commits into from
Sep 15, 2023
Merged

make pairwise_dprc model work with MPI #2818

merged 15 commits into from
Sep 15, 2023

Commits on Sep 13, 2023

  1. support dimension of aparam to be nall 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 13, 2023
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  2. make the new argument in the end 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 13, 2023
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  3. fix 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 13, 2023
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  4. fix typo 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 13, 2023
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  5. fix compile issues 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 13, 2023
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  6. include stdbool for C99 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 13, 2023
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  7. fix select_real_atoms_coord 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 13, 2023
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Commits on Sep 14, 2023

  1. fix typo 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 14, 2023
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  2. bugfix 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 14, 2023
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  3. the shape of atom_ener is nloc 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 14, 2023
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  4. set min nloc to 1, as there are lots of bugs when nloc is 0 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 14, 2023
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  5. fix backward map when nloc is paded 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 14, 2023
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  6. add a test 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 14, 2023
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  7. map f2 in test 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 14, 2023
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  8. add test for aparam nall 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed Sep 14, 2023
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