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Add ReaxFF potential #207

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Add ReaxFF potential #207

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Commits on Jul 27, 2022

  1. Initial commit for reaxff support for jax-md

    @cagrikymk
    cagrikymk committed Jul 27, 2022
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  2. major refactoring: 4 spaces->2 spaces, initial attempy to add support… 

    … type hints
    @cagrikymk
    cagrikymk committed Jul 27, 2022
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  3. type hints for reaxff_inter_list

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    cagrikymk committed Jul 27, 2022
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Commits on Jul 28, 2022

  1. fixing import statements and resolving circular dependency due to typ… 

    …e checking
    @cagrikymk
    cagrikymk committed Jul 28, 2022
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  2. add replace function to dataclasses to be able to replace parameters … 

    …when needed
    @cagrikymk
    cagrikymk committed Jul 28, 2022
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  3. add safe sqrt function to util

    @cagrikymk
    cagrikymk committed Jul 28, 2022
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  4. minor refactoring and making fill_symm fill_off_diag functions tracea… 

    …ble by jax
    @cagrikymk
    cagrikymk committed Jul 28, 2022
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Commits on Oct 20, 2022

  1. add tests for ReaxFF, fix minor energy divergence issues, improve FF … 

    …reading, improve code structure
    @cagrikymk
    cagrikymk committed Oct 20, 2022
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  2. Merge pull request #2 from cagrikymk/main 

    Update reaxff branch with changes from main branch
    @cagrikymk
    cagrikymk committed Oct 20, 2022
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  3. performance improvement for 2-body and wdw

    @cagrikymk
    cagrikymk committed Oct 20, 2022
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  4. fix dtype problem in reading a force field

    @cagrikymk
    cagrikymk committed Oct 20, 2022
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  5. bug fix

    @cagrikymk
    cagrikymk committed Oct 20, 2022
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  6. fix typo in helper function

    @cagrikymk
    cagrikymk committed Oct 20, 2022
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Commits on Nov 22, 2022

  1. Major code changes: initial implementation for ACKS2, initial charge … 

    …support, self energy support, fixes in function arguments, fixed_allocate and count for filters and some more minor changes
    @cagrikymk
    cagrikymk committed Nov 22, 2022
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Commits on Dec 1, 2022

  1. Merge branch 'google:main' into reaxff

    @cagrikymk
    cagrikymk committed Dec 1, 2022
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Commits on Mar 8, 2023

  1. box_size -> box

    @cagrikymk
    cagrikymk committed Mar 8, 2023
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  2. imrpove numerical stability, needed for parameter optimization

    @cagrikymk
    cagrikymk committed Mar 8, 2023
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Commits on Mar 30, 2023

  1. improve numerical stability

    @cagrikymk
    cagrikymk committed Mar 30, 2023
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Commits on May 20, 2023

  1. minor fixes

    @cagrikymk
    cagrikymk committed May 20, 2023
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Commits on Jun 26, 2023

  1. num. fixes

    @cagrikymk
    cagrikymk committed Jun 26, 2023
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  2. merge changes and fix test issue

    @cagrikymk
    cagrikymk committed Jun 26, 2023
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  3. Merge pull request #3 from jax-md/main 

    merge jax-md/main into the dev branch (reaxff_dev)
    @cagrikymk
    cagrikymk committed Jun 26, 2023
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Commits on Jul 2, 2023

  1. remove frozendict

    @cagrikymk
    cagrikymk committed Jul 2, 2023
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Commits on Jul 3, 2023

  1. new folder for reaxff

    @cagrikymk
    cagrikymk committed Jul 3, 2023
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Commits on Jan 26, 2024

  1. Merge branch 'jax-md:main' into reaxff_dev

    @cagrikymk
    cagrikymk committed Jan 26, 2024
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Commits on Jan 27, 2024

  1. restructure the files for reaxff, add frozendict dependency, add ase … 

    …dependency for testing
    @cagrikymk
    cagrikymk committed Jan 27, 2024
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Commits on Apr 10, 2024

  1. Merge branch 'jax-md:main' into reaxff

    @cagrikymk
    cagrikymk committed Apr 10, 2024
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