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Version 3 #116

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Commits on Dec 8, 2021

  1. add new modified system

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    srmnitc committed Dec 8, 2021
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  2. add cell neighbor method

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    srmnitc committed Dec 8, 2021
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Commits on Dec 9, 2021

  1. update neighbors method

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    srmnitc committed Dec 9, 2021
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  2. update neighbors method

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    srmnitc committed Dec 9, 2021
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  3. reduce arguments in neighbor methods

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    srmnitc committed Dec 9, 2021
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  4. roll back dict passing for box

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    srmnitc committed Dec 9, 2021
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  5. add basic system class

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    srmnitc committed Dec 9, 2021
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  6. update trajectory methods

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    srmnitc committed Dec 9, 2021
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Commits on Dec 14, 2021

  1. update formats to new atoms

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    srmnitc committed Dec 14, 2021
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Commits on Dec 16, 2021

  1. fix bugs in new neighbor methods

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    srmnitc committed Dec 16, 2021
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Commits on Dec 17, 2021

  1. move old tests

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    srmnitc committed Dec 17, 2021
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  2. add test for crystal structures

    @srmnitc
    srmnitc committed Dec 17, 2021
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  3. further updates on tests

    @srmnitc
    srmnitc committed Dec 17, 2021
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  4. add temp notebook

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    srmnitc committed Dec 17, 2021
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  5. add tests for system

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    srmnitc committed Dec 17, 2021
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  6. add iter atoms method

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    srmnitc committed Dec 17, 2021
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  7. add add atoms method

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    srmnitc committed Dec 17, 2021
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  8. add embed in cubic box method

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    srmnitc committed Dec 17, 2021
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  9. add get distance method

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    srmnitc committed Dec 17, 2021
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  10. add concentration methods

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    srmnitc committed Dec 17, 2021
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Commits on Dec 18, 2021

  1. add new attribute access methods for System

    @srmnitc
    srmnitc committed Dec 18, 2021
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  2. update formats

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    srmnitc committed Dec 18, 2021
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  3. add tests for traj process

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    srmnitc committed Dec 18, 2021
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  4. fix bugs in trajectory read and add tests

    @srmnitc
    srmnitc committed Dec 18, 2021
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  5. add write methods

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    srmnitc committed Dec 18, 2021
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  6. add to ase method

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    srmnitc committed Dec 18, 2021
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Commits on Dec 20, 2021

  1. bug fixes for neighbor methods

    @srmnitc
    srmnitc committed Dec 20, 2021
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  2. add speed test notebook

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    srmnitc committed Dec 20, 2021
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  3. add tests for neighbors

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    srmnitc committed Dec 20, 2021
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  4. reduce cell activation number

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    srmnitc committed Dec 20, 2021
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  5. update speed tests

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    srmnitc committed Dec 20, 2021
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Commits on Dec 23, 2021

  1. add sh module

    @srmnitc
    srmnitc committed Dec 23, 2021
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Commits on Dec 26, 2021

  1. add sh module tested

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    srmnitc committed Dec 26, 2021
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  2. add calculate q method

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    srmnitc committed Dec 26, 2021
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Commits on Dec 27, 2021

  1. add use_c keyword in sh calculation

    @srmnitc
    srmnitc committed Dec 27, 2021
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  2. update core

    @srmnitc
    srmnitc committed Dec 27, 2021
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  3. add weighted q method

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    srmnitc committed Dec 27, 2021
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  4. add avg q method

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    srmnitc committed Dec 27, 2021
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  5. add averaged keyword

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    srmnitc committed Dec 27, 2021
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Commits on Dec 28, 2021

  1. fix return to use only real atoms

    @srmnitc
    srmnitc committed Dec 28, 2021
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  2. add tests for q calculation

    @srmnitc
    srmnitc committed Dec 28, 2021
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  3. Merge pull request #117 from pyscal/avg_q 

    add averaged keyword
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    srmnitc committed Dec 28, 2021
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Commits on Jan 1, 2022

  1. add masks and condition

    @srmnitc
    srmnitc committed Jan 1, 2022
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  2. add mask to normal neighbor method

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    srmnitc committed Jan 1, 2022
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  3. remove previous filter definitions

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    srmnitc committed Jan 1, 2022
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  4. add head variable to identify the real equivalent of ghost atoms

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    srmnitc committed Jan 1, 2022
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  5. add apply and remove mask methods

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    srmnitc committed Jan 1, 2022
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  6. add masking to all neighbor methods

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    srmnitc committed Jan 1, 2022
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  7. add tests for masking methods

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    srmnitc committed Jan 1, 2022
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  8. Merge pull request #118 from pyscal/mask 

    Mask
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    srmnitc committed Jan 1, 2022
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Commits on Jan 2, 2022

  1. add fix for mask

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    srmnitc committed Jan 2, 2022
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  2. add new methods for sph

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    srmnitc committed Jan 2, 2022
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  3. add new q method

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    srmnitc committed Jan 2, 2022
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  4. add averaging method

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    srmnitc committed Jan 2, 2022
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  5. fix bugs in avg sh calculation

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    srmnitc committed Jan 2, 2022
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  6. fix add atoms method

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    srmnitc committed Jan 2, 2022
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  7. Merge pull request #119 from pyscal/mask 

    Mask
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    srmnitc committed Jan 2, 2022
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  8. add disorder calculation

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    srmnitc committed Jan 2, 2022
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  9. update setup

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    srmnitc committed Jan 2, 2022
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  10. Merge pull request #120 from pyscal/disorder 

    Disorder
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    srmnitc committed Jan 2, 2022
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  11. update plm implementation

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    srmnitc committed Jan 2, 2022
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  12. Merge pull request #121 from pyscal/disorder 

    update plm implementation
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    srmnitc committed Jan 2, 2022
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  13. add tests for disorder

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    srmnitc committed Jan 2, 2022
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  14. update docs for disorder

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    srmnitc committed Jan 2, 2022
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  15. Merge pull request #122 from pyscal/disorder 

    Disorder
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    srmnitc committed Jan 2, 2022
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  16. add bond calculation

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    srmnitc committed Jan 2, 2022
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  17. add solids cpp file

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    srmnitc committed Jan 2, 2022
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  18. bug fix in solid calculation

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    srmnitc committed Jan 2, 2022
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  19. add full solid calculation

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    srmnitc committed Jan 2, 2022
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  20. rename function

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    srmnitc committed Jan 2, 2022
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  21. add cluster identification method

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    srmnitc committed Jan 2, 2022
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  22. add tests for solids

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    srmnitc committed Jan 2, 2022
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  23. Merge pull request #123 from pyscal/solids 

    Solids
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    srmnitc committed Jan 2, 2022
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Commits on Jan 3, 2022

  1. add calculate rdf method

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    srmnitc committed Jan 3, 2022
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  2. fix density in rdf calculation

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    srmnitc committed Jan 3, 2022
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  3. add volume test

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    srmnitc committed Jan 3, 2022
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  4. Merge pull request #124 from pyscal/rdf 

    Rdf
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    srmnitc committed Jan 3, 2022
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  5. revamp distance method

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    srmnitc committed Jan 3, 2022
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  6. add tests for test_angular

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    srmnitc committed Jan 3, 2022
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  7. add chiparams method

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    srmnitc committed Jan 3, 2022
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  8. Merge pull request #125 from pyscal/angular 

    Angular
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    srmnitc committed Jan 3, 2022
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  9. speed up angular criteria

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    srmnitc committed Jan 3, 2022
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  10. bug fix in angular methods

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    srmnitc committed Jan 3, 2022
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  11. update tests

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    srmnitc committed Jan 3, 2022
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Commits on Feb 28, 2022

  1. add attrclass

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    srmnitc committed Feb 28, 2022
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Commits on Mar 1, 2022

  1. update mapping for neighbors

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    srmnitc committed Mar 1, 2022
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Commits on Mar 3, 2022

  1. add more mapping

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    srmnitc committed Mar 3, 2022
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  2. add mappings for angular parameters

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    srmnitc committed Mar 3, 2022
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  3. add testing for access modifiers

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    srmnitc committed Mar 3, 2022
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Commits on Mar 7, 2022

  1. update neighbor method

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    srmnitc committed Mar 7, 2022
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  2. update neighbor method

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    srmnitc committed Mar 7, 2022
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Commits on Apr 21, 2022

  1. initial draft of voronoi

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    srmnitc committed Apr 21, 2022
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  2. add remap atom method

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    srmnitc committed Apr 21, 2022
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  3. add voronoi neighbor method

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    srmnitc committed Apr 21, 2022
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  4. update setup to include voro

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    srmnitc committed Apr 21, 2022
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Commits on Apr 22, 2022

  1. add voronoi tessellation

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    srmnitc committed Apr 22, 2022
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  2. bug fixes in voronoi methods

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    srmnitc committed Apr 22, 2022
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  3. fix voronoi implementation

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    srmnitc committed Apr 22, 2022
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  4. remap voronoi properties

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    srmnitc committed Apr 22, 2022
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  5. update volume in voronoi

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    srmnitc committed Apr 22, 2022
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  6. add tests for voronoi

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    srmnitc committed Apr 22, 2022
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  7. Merge pull request #127 from pyscal/voronoi 

    initial draft of voronoi
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    srmnitc committed Apr 22, 2022
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  8. update python version

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    srmnitc committed Apr 22, 2022
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  9. update python version

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    srmnitc committed Apr 22, 2022
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  10. update remap atom method

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    srmnitc committed Apr 22, 2022
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  11. add displace method

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    srmnitc committed Apr 22, 2022
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Commits on Apr 27, 2022

  1. update voronoi unique positions

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    srmnitc committed Apr 27, 2022
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  2. update voronoi unique positions

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    srmnitc committed Apr 27, 2022
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  3. update voronoi method

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    srmnitc committed Apr 27, 2022
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  4. add skipcheck to override number of atoms check

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    srmnitc committed Apr 27, 2022
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Commits on Apr 28, 2022

  1. update voro implementation

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    srmnitc committed Apr 28, 2022
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  2. update setup.py

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    srmnitc committed Apr 28, 2022
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Commits on Apr 29, 2022

  1. fix bug in voronoi

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    srmnitc committed Apr 29, 2022
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  2. remove ghost check in clean vertices

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    srmnitc committed Apr 29, 2022
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  3. add test for unique voronoi vertices

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    srmnitc committed Apr 29, 2022
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Commits on Jun 15, 2022

  1. add unmasked keywords#

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  2. add unmasked keywords#

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  3. add unmasked keywords#

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  4. add unmasked keywords#

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  5. add unmasked keywords

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Commits on Nov 2, 2022

  1. add first draft of new atoms class

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  2. update crystal structure methods

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    srmnitc committed Nov 2, 2022
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  3. bug fix in crystal structures

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    srmnitc committed Nov 2, 2022
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Commits on Nov 3, 2022

  1. update core

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Commits on Nov 4, 2022

  1. add delete mark and select methods

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Commits on Nov 6, 2022

  1. add more notes

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Commits on Nov 7, 2022

  1. fixes in atom deletion

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Commits on Nov 9, 2022

  1. add json rep

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  2. modify core until neighbors

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    srmnitc committed Nov 9, 2022
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Commits on Nov 21, 2022

  1. update atom core features

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  2. add ghost access methods

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    srmnitc committed Nov 21, 2022
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Commits on Dec 12, 2022

  1. add posisbility of annotation

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Commits on Dec 15, 2022

  1. add annotation capabilities

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Commits on Dec 22, 2022

  1. update attribute setting methods

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    srmnitc committed Dec 22, 2022
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Commits on Jan 4, 2023

  1. fixes for custom reading/writing

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    srmnitc committed Jan 4, 2023
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  2. fix errors in neighbor distance calculation

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    srmnitc committed Jan 4, 2023
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  3. update atoms

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Commits on Feb 1, 2023

  1. updates

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  2. add element data

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    srmnitc committed Feb 1, 2023
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  3. add structure generator

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    srmnitc committed Feb 1, 2023
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  4. add direct system creation from a given file

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    srmnitc committed Feb 1, 2023
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  5. split structure creator module

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    srmnitc committed Feb 1, 2023
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  6. fix args in constructor

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    srmnitc committed Feb 1, 2023
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  7. update species

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    srmnitc committed Feb 1, 2023
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Commits on Feb 2, 2023

  1. add test notebook

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  2. update tests

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    srmnitc committed Feb 2, 2023
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Commits on Feb 3, 2023

  1. fix disorder tests

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    srmnitc committed Feb 3, 2023
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  2. fix nucsize tests

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    srmnitc committed Feb 3, 2023
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  3. fix rdf

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    srmnitc committed Feb 3, 2023
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  4. fix species for ase writing

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    srmnitc committed Feb 3, 2023
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  5. fix iteration

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    srmnitc committed Feb 3, 2023
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  6. fix tests#

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    srmnitc committed Feb 3, 2023
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  7. Merge pull request #135 from pyscal/update_atom_backend 

    Update atom backend
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    srmnitc committed Feb 3, 2023
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Commits on Feb 7, 2023

  1. add new operations

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Commits on Feb 15, 2023

  1. add operations interface

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  2. Merge pull request #136 from pyscal/separate_operations 

    Separate operations
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    srmnitc committed Feb 15, 2023
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  3. add symmetry operations

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    srmnitc committed Feb 15, 2023
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  4. update structure creation

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    srmnitc committed Feb 15, 2023
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  5. update symmetry

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  6. Merge pull request #137 from pyscal/add_symmetry 

    Add symmetry
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  7. bug fix in structure creator

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    srmnitc committed Feb 15, 2023
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Commits on Feb 22, 2023

  1. fix for composition

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    srmnitc committed Feb 22, 2023
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  2. Bump version: 2.10.15 → 3.0.0

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    srmnitc committed Feb 22, 2023
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Commits on Mar 10, 2023

  1. add custom lattice creation

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    srmnitc committed Mar 10, 2023
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  2. Merge pull request #138 from pyscal/add_general_lattice 

    add custom lattice creation
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    srmnitc committed Mar 10, 2023
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  3. update doc building

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    srmnitc committed Mar 10, 2023
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  4. Merge pull request #139 from pyscal/docs_v3 

    update doc building
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    srmnitc committed Mar 10, 2023
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  5. add v3 docs

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    srmnitc committed Mar 10, 2023
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  6. add import

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    srmnitc committed Mar 10, 2023
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  7. add import

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    srmnitc committed Mar 10, 2023
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  8. update examples

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    srmnitc committed Mar 10, 2023
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  9. Merge pull request #140 from pyscal/docs_v3 

    Docs v3
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    srmnitc committed Mar 10, 2023
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  10. update examples

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    srmnitc committed Mar 10, 2023
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  11. Merge pull request #141 from pyscal/docs_v3 

    update examples
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    srmnitc committed Mar 10, 2023
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Commits on Mar 25, 2023

  1. update docs

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    srmnitc committed Mar 25, 2023
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  2. Merge pull request #142 from pyscal/docs_v3 

    update docs
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    srmnitc committed Mar 25, 2023
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  3. update operations

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    srmnitc committed Mar 25, 2023
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  4. fix symmetry operations

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    srmnitc committed Mar 25, 2023
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  5. move embed in cubic box to operations

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    srmnitc committed Mar 25, 2023
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Commits on Mar 29, 2023

  1. Merge pull request #143 from pyscal/remap_operations 

    Remap operations
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    srmnitc committed Mar 29, 2023
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Commits on Apr 3, 2023

  1. add first draft of GB creation

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    srmnitc committed Apr 3, 2023
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  2. add GB routines

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    srmnitc committed Apr 3, 2023
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  3. Merge pull request #144 from pyscal/add_gb_creation 

    Add gb creation
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    srmnitc committed Apr 3, 2023
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  4. fix species issue

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    srmnitc committed Apr 3, 2023
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  5. add methods for gb character

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    srmnitc committed Apr 3, 2023
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Commits on Apr 4, 2023

  1. update csl

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Commits on Apr 28, 2023

  1. update workflow

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    srmnitc committed Apr 28, 2023
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  2. update toml file

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    srmnitc committed Apr 28, 2023
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Commits on Apr 29, 2023

  1. update README

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    srmnitc committed Apr 29, 2023
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  2. update setup

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    srmnitc committed Apr 29, 2023
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  3. update workflow

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    srmnitc committed Apr 29, 2023
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  4. update workflow

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    srmnitc committed Apr 29, 2023
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Commits on Jun 14, 2023

  1. minor fix in GB

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    srmnitc committed Jun 14, 2023
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Commits on Jun 16, 2023

  1. update version

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    srmnitc committed Jun 16, 2023
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