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lmp: support other units for both pair deepmd and fix dplr #2800

Merged
merged 46 commits into from
Sep 18, 2023
Merged

lmp: support other units for both pair deepmd and fix dplr #2800

merged 46 commits into from
Sep 18, 2023

Commits on Sep 9, 2023

  1. add dist and force unit_cvt_factor

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    Yi-FanLi committed Sep 9, 2023
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Commits on Sep 10, 2023

  1. apply ener, force, and dist _unit_cvt_factors

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  2. fix duplicate xener_unit_cvt_factor

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    Yi-FanLi committed Sep 10, 2023
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  4. remove ener_unit_cvt_factor from scale

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    Yi-FanLi committed Sep 10, 2023
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  5. add unit converters for fix dplr

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  7. support multiple units for compute deeptensor/atom

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  9. add test_pair_deepmd_si

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  11. fix error in test_pair_deepmd_si

    @Yi-FanLi
    Yi-FanLi committed Sep 10, 2023
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  12. write more decimals when writing lmp data file

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    Yi-FanLi committed Sep 10, 2023
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  13. write more digits for atomic masses

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    Yi-FanLi committed Sep 10, 2023
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  14. use default skin value for the neighbor list

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  15. convert unit for model cutoff

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  16. convert unit for model cutoff loaded from DeepPotModelDevi

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  17. use small skin for si units

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    Yi-FanLi committed Sep 10, 2023
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Commits on Sep 11, 2023

  1. fix the error in dist_unit_cvt_factor

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    Yi-FanLi committed Sep 11, 2023
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  2. Merge branch 'devel' into lmp_units

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    Yi-FanLi committed Sep 11, 2023
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Commits on Sep 14, 2023

  1. delete redundant semicolon

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    Yi-FanLi committed Sep 14, 2023
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  2. Merge branch 'lmp_units' of github.com:Yi-FanLi/deepmd-kit into lmp_u… 

    …nits
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    Yi-FanLi committed Sep 14, 2023
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Commits on Sep 15, 2023

  1. allow more units in fix dplr and compute deeptensor/atom

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  3. Merge branch 'devel' into lmp_units

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  4. reuse constants in test

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  5. Merge branch 'lmp_units' of github.com:Yi-FanLi/deepmd-kit into lmp_u… 

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  7. delete constants redefinition

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    Yi-FanLi committed Sep 15, 2023
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  8. Merge branch 'lmp_units' of github.com:Yi-FanLi/deepmd-kit into lmp_u… 

    …nits
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  9. put mass conversion to constants.py

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Commits on Sep 16, 2023

  1. add charge converter in constants.py

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    Yi-FanLi committed Sep 16, 2023
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  2. fix merge conflicts

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    Yi-FanLi committed Sep 16, 2023
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  3. add dplr unittest for si units

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    Yi-FanLi committed Sep 16, 2023
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  5. more systematic unit conversion format

    @Yi-FanLi
    Yi-FanLi committed Sep 16, 2023
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Commits on Sep 17, 2023

  1. Update source/lmp/tests/test_dplr.py 

    Co-authored-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
Signed-off-by: Yifan Li李一帆 <yifanl0716@gmail.com>
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    Yi-FanLi and njzjz committed Sep 17, 2023
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  2. update test_dplr

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    Yi-FanLi committed Sep 17, 2023
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  3. Merge branch 'lmp_units' of github.com:Yi-FanLi/deepmd-kit into lmp_u… 

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  4. write more decimals for charge when writing data file

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  5. add deeptensor unittest for si units

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  7. add LAMMPS units discussion in document

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