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pt: add real atoms select in c++ interface #3375

Merged
merged 137 commits into from
Mar 1, 2024
Merged

pt: add real atoms select in c++ interface #3375

merged 137 commits into from
Mar 1, 2024

Commits on Jan 22, 2024

  1. add torch backend support

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    CaRoLZhangxy committed Jan 22, 2024
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Commits on Jan 25, 2024

  1. fix some bugs and add atomic output

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  2. Merge branch 'devel' into devel 

    Signed-off-by: Lysithea <[email protected]>
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  4. fix atom compute bugs

    @CaRoLZhangxy
    CaRoLZhangxy committed Jan 25, 2024
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  6. fix bugs

    @CaRoLZhangxy
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  7. Merge branch 'devel' of https://github.com/CaRoLZhangxy/deepmd-kit in… 

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  8. include deeppotpt.h

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  9. add float and vector energytype implement

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  11. modify pt nlistdata name

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  12. Merge branch 'devel' of https://github.com/CaRoLZhangxy/deepmd-kit in… 

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  13. fix some bugs

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    CaRoLZhangxy committed Jan 25, 2024
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  15. fix bug

    @CaRoLZhangxy
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  16. fix bug

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  18. fix compute api

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  19. Merge branch 'devel' of https://github.com/CaRoLZhangxy/deepmd-kit in… 

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  21. Deprecated valuetype

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    CaRoLZhangxy committed Jan 25, 2024
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  22. Deprecated valuetype

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Commits on Jan 26, 2024

  1. fix compute definition

    @CaRoLZhangxy
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  2. implement virtual function

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  4. fix bug

    @CaRoLZhangxy
    CaRoLZhangxy committed Jan 26, 2024
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  5. try direct =

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    CaRoLZhangxy committed Jan 26, 2024
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  6. fix vtype and type bug

    @CaRoLZhangxy
    CaRoLZhangxy committed Jan 26, 2024
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  7. fix energy to vector

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    CaRoLZhangxy committed Jan 26, 2024
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  9. using namespace deepmd

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    CaRoLZhangxy committed Jan 26, 2024
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  10. fix bug

    @CaRoLZhangxy
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  12. pass no backend test

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  14. implement detect backend

    @CaRoLZhangxy
    CaRoLZhangxy committed Jan 26, 2024
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  16. fix compilation error

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  17. a backet is missing...

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Commits on Feb 3, 2024

  1. Merge branch 'deepmodeling:devel' into devel

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  2. fix model inference interface and add cpu

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  4. fix bug: device init

    @CaRoLZhangxy
    CaRoLZhangxy committed Feb 3, 2024
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  5. Merge branch 'devel' of https://github.com/CaRoLZhangxy/deepmd-kit in… 

    …to devel
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  7. fix bug: device constructor

    @CaRoLZhangxy
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  8. fix bug:device constructor

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  9. Merge branch 'devel' of https://github.com/CaRoLZhangxy/deepmd-kit in… 

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  11. add tests, although not passed 

    Signed-off-by: Jinzhe Zeng <[email protected]>
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Commits on Feb 20, 2024

  1. Merge branch 'devel' of https://github.com/deepmodeling/deepmd-kit in… 

    …to devel
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Commits on Feb 21, 2024

  1. Merge branch 'devel' of https://github.com/deepmodeling/deepmd-kit in… 

    …to devel
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Commits on Feb 23, 2024

  1. fix memory leak and nlist dim

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  2. Merge branch 'devel' of https://github.com/deepmodeling/deepmd-kit in… 

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  4. Merge branch 'devel' of https://github.com/CaRoLZhangxy/deepmd-kit in… 

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  5. get cublasCreate(handle) error local

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  7. fix error in no nlist impl

    @CaRoLZhangxy
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  8. Merge branch 'devel' of https://github.com/CaRoLZhangxy/deepmd-kit in… 

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  9. fix loading info

    @CaRoLZhangxy
    CaRoLZhangxy committed Feb 23, 2024
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Commits on Feb 26, 2024

  1. Merge branch 'devel' of https://github.com/deepmodeling/deepmd-kit in… 

    …to devel
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  2. pass cpu test

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  3. download libtorch in test_cuda action

    @njzjz
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  4. install wget...

    @njzjz
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  5. install unzip

    @njzjz
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  6. update the frozen model

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  7. update test ret 

    Signed-off-by: Jinzhe Zeng <[email protected]>
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  8. try to fix float type error

    @CaRoLZhangxy
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Commits on Feb 27, 2024

  1. Merge branch 'devel' of https://github.com/deepmodeling/deepmd-kit in… 

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  2. fix memory bug

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  4. fix bug: precision diff in model and inference api

    @CaRoLZhangxy
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  5. Merge branch 'devel' of https://github.com/deepmodeling/deepmd-kit in… 

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  6. Merge branches 'devel' and 'devel' of https://github.com/CaRoLZhangxy… 

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  8. try to fix overflow

    @CaRoLZhangxy
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  9. Merge branch 'devel' of https://github.com/CaRoLZhangxy/deepmd-kit in… 

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  11. fix compile error

    @CaRoLZhangxy
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  12. Merge branch 'devel' of https://github.com/CaRoLZhangxy/deepmd-kit in… 

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  14. try to fix overflow

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  16. update model

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  17. try to fix nopbc

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  19. try to export ut output

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  21. try to export ut input

    @CaRoLZhangxy
    CaRoLZhangxy committed Feb 27, 2024
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  22. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  23. modify output

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    CaRoLZhangxy committed Feb 27, 2024
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  24. try

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

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  26. try

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    CaRoLZhangxy committed Feb 27, 2024
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  27. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  28. delete print

    @CaRoLZhangxy
    CaRoLZhangxy committed Feb 27, 2024
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  29. get extended coord and atype

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    CaRoLZhangxy committed Feb 27, 2024
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  30. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  31. delete output

    @CaRoLZhangxy
    CaRoLZhangxy committed Feb 27, 2024
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Commits on Feb 28, 2024

  1. remove memset

    @CaRoLZhangxy
    CaRoLZhangxy committed Feb 28, 2024
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  2. try to resize atom energy

    @CaRoLZhangxy
    CaRoLZhangxy committed Feb 28, 2024
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  3. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  4. fix atom ener size

    @CaRoLZhangxy
    CaRoLZhangxy committed Feb 28, 2024
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  6. precision transfer in common api and skip type sel tests

    @CaRoLZhangxy
    CaRoLZhangxy committed Feb 28, 2024
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  7. Merge branch 'devel' of https://github.com/deepmodeling/deepmd-kit in… 

    …to devel
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    CaRoLZhangxy committed Feb 28, 2024
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  9. del ener model precison

    @CaRoLZhangxy
    CaRoLZhangxy committed Feb 28, 2024
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  10. updata test model

    @CaRoLZhangxy
    CaRoLZhangxy committed Feb 28, 2024
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  11. fix LD_LIBRARY_PATH 

    Signed-off-by: Jinzhe Zeng <[email protected]>
    @njzjz
    njzjz committed Feb 28, 2024
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  12. fix codeql warning 

    Signed-off-by: Jinzhe Zeng <[email protected]>
    @njzjz
    njzjz committed Feb 28, 2024
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  13. add tests for ipi and lammps 

    Signed-off-by: Jinzhe Zeng <[email protected]>
    @njzjz
    njzjz committed Feb 28, 2024
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  14. fix model path 

    Signed-off-by: Jinzhe Zeng <[email protected]>
    @njzjz
    njzjz committed Feb 28, 2024
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  15. consistent box 

    Signed-off-by: Jinzhe Zeng <[email protected]>
    @njzjz
    njzjz committed Feb 28, 2024
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  16. remove commented codes 

    Co-authored-by: Han Wang <[email protected]>
Signed-off-by: Jinzhe Zeng <[email protected]>
    @njzjz @wanghan-iapcm
    njzjz and wanghan-iapcm authored Feb 28, 2024
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Commits on Mar 1, 2024

  1. Merge branch 'devel' of https://github.com/CaRoLZhangxy/deepmd-kit in… 

    …to devel
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    CaRoLZhangxy committed Mar 1, 2024
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  2. add type sel

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    CaRoLZhangxy committed Mar 1, 2024
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  3. fix merge error

    @CaRoLZhangxy
    CaRoLZhangxy committed Mar 1, 2024
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  4. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  5. update model file

    @CaRoLZhangxy
    CaRoLZhangxy committed Mar 1, 2024
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  6. add type sel ut

    @CaRoLZhangxy
    CaRoLZhangxy committed Mar 1, 2024
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  7. update fparam file

    @CaRoLZhangxy
    CaRoLZhangxy committed Mar 1, 2024
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  8. export ut input

    @CaRoLZhangxy
    CaRoLZhangxy committed Mar 1, 2024
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  9. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  10. fix error

    @CaRoLZhangxy
    CaRoLZhangxy committed Mar 1, 2024
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  11. fix bug: use nall_real instead of nall

    @CaRoLZhangxy
    CaRoLZhangxy committed Mar 1, 2024
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  12. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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  13. remove commonPT file

    @CaRoLZhangxy
    CaRoLZhangxy committed Mar 1, 2024
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  14. add missing include

    @CaRoLZhangxy
    CaRoLZhangxy committed Mar 1, 2024
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  15. [pre-commit.ci] auto fixes from pre-commit.com hooks 

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