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BonDNet #12

Merged
merged 186 commits into from
Nov 6, 2023
Merged

BonDNet #12

merged 186 commits into from
Nov 6, 2023

Commits on Apr 6, 2023

  1. attempting to resurrect atom mapping

    @samblau
    samblau committed Apr 6, 2023
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  2. Merge branch 'sam_dev' into atom_mapping_2023

    @samblau
    samblau committed Apr 6, 2023
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Commits on Apr 7, 2023

  1. new atom mapping testing

    @samblau
    samblau committed Apr 7, 2023
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  2. small tweak

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    samblau committed Apr 7, 2023
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Commits on Apr 8, 2023

  1. Debugging old atom mapping now possible

    @samblau
    samblau committed Apr 8, 2023
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Commits on Apr 10, 2023

  1. Debugging old atom mapping

    @samblau
    samblau committed Apr 10, 2023
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Commits on May 7, 2023

  1. Merge branch 'sam_dev' into atom_mapping_2023 

    # Conflicts:
#	HiPRGen/gen_euvl_testset.py
#	HiPRGen/species_questions.py
#	test.py
    @samblau
    samblau committed May 7, 2023
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Commits on May 8, 2023

  1. Minor progress

    @samblau
    samblau committed May 8, 2023
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Commits on May 16, 2023

  1. noH_graph just the start

    @samblau
    samblau committed May 16, 2023
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Commits on May 23, 2023

  1. compressed graph

    @samblau
    samblau committed May 23, 2023
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Commits on May 24, 2023

  1. mapping nearly working

    @samblau
    samblau committed May 24, 2023
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  2. Atom mapping working (without symmetry)

    @samblau
    samblau committed May 24, 2023
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Commits on May 25, 2023

  1. address last (?) corner case

    @samblau
    samblau committed May 25, 2023
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  2. bug fix A+A -> AA case

    @samblau
    samblau committed May 25, 2023
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  3. starting to deal with small mol symmetry

    @samblau
    samblau committed May 25, 2023
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Commits on May 26, 2023

  1. co3 dealt with?

    @samblau
    samblau committed May 26, 2023
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  2. report issues

    @samblau
    samblau committed May 26, 2023
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  3. fix report issues

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    samblau committed May 26, 2023
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Commits on Jun 3, 2023

  1. Symmetry solved?!?!

    @samblau
    samblau committed Jun 3, 2023
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Commits on Jun 6, 2023

  1. Phase 1 atom mapping fixes

    @samblau
    samblau committed Jun 6, 2023
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  2. add mapping for redox and charge transfer

    @samblau
    samblau committed Jun 6, 2023
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  3. Mapping fully working for all tests!

    @samblau
    samblau committed Jun 6, 2023
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  4. Tiny tweak

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    samblau committed Jun 6, 2023
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Commits on Jun 29, 2023

  1. test_1

    Hyelim Yang committed Jun 29, 2023
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  2. test_2

    Hyelim Yang committed Jun 29, 2023
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  3. test for creating dgl molecule graphs

    Hyelim Yang committed Jun 29, 2023
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  4. test for creating dgl molecule graphs

    Hyelim Yang committed Jun 29, 2023
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  5. test

    Hyelim Yang committed Jun 29, 2023
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  6. test

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  7. bug_fix

    Hyelim Yang committed Jun 29, 2023
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  8. bug_fix

    Hyelim Yang committed Jun 29, 2023
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  9. bug_fix

    Hyelim Yang committed Jun 29, 2023
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  10. non_metal_bonds

    Hyelim Yang committed Jun 29, 2023
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  11. normalization trial 1

    Hyelim Yang committed Jun 29, 2023
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  12. normalization trial 1

    Hyelim Yang committed Jun 29, 2023
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  13. reaction_filter_trial

    Hyelim Yang committed Jun 29, 2023
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  14. reaction_filter_trial

    Hyelim Yang committed Jun 29, 2023
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  15. reaction_filter_trial

    Hyelim Yang committed Jun 29, 2023
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  16. bug fix

    Hyelim Yang committed Jun 29, 2023
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  17. bug_fix

    Hyelim Yang committed Jun 29, 2023
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  18. update files

    Hyelim Yang committed Jun 29, 2023
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  19. bug fix

    Hyelim Yang committed Jun 29, 2023
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  20. test

    Hyelim Yang committed Jun 29, 2023
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Commits on Jul 6, 2023

  1. transform atom mapping test

    Hyelim Yang committed Jul 6, 2023
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  2. bug fix

    Hyelim Yang committed Jul 6, 2023
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  3. bug fix

    Hyelim Yang committed Jul 6, 2023
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  4. print netwrokx_graph

    Hyelim Yang committed Jul 6, 2023
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  5. printing

    Hyelim Yang committed Jul 6, 2023
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  6. printing

    Hyelim Yang committed Jul 6, 2023
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  7. printing

    Hyelim Yang committed Jul 6, 2023
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  8. printing

    Hyelim Yang committed Jul 6, 2023
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  9. check total_bonds

    Hyelim Yang committed Jul 6, 2023
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  10. check total_bonds

    Hyelim Yang committed Jul 6, 2023
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  11. check total_bonds

    Hyelim Yang committed Jul 6, 2023
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  12. check total_bonds

    Hyelim Yang committed Jul 6, 2023
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  13. check total_bonds

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  14. check total_bonds

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  15. check total_bonds

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  16. check total_bonds

    Hyelim Yang committed Jul 6, 2023
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  17. check total_bonds

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  18. print bonds broken

    Hyelim Yang committed Jul 6, 2023
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  19. fix assert

    Hyelim Yang committed Jul 6, 2023
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  20. bonds

    Hyelim Yang committed Jul 6, 2023
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  21. bonds

    Hyelim Yang committed Jul 6, 2023
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  22. bonds

    Hyelim Yang committed Jul 6, 2023
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  23. edge_case

    Hyelim Yang committed Jul 6, 2023
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  24. edge_case

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  25. edge_case

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  26. fix

    Hyelim Yang committed Jul 6, 2023
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  27. fix

    Hyelim Yang committed Jul 6, 2023
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  28. trial

    Hyelim Yang committed Jul 6, 2023
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  29. trial2

    Hyelim Yang committed Jul 6, 2023
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  30. fix trial2

    Hyelim Yang committed Jul 6, 2023
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  31. fix trial3

    Hyelim Yang committed Jul 6, 2023
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  32. investigate error

    Hyelim Yang committed Jul 6, 2023
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  33. investigate error

    Hyelim Yang committed Jul 6, 2023
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Commits on Jul 10, 2023

  1. trial

    Hyelim Yang authored and Hyelim Yang committed Jul 10, 2023
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  2. trial

    Hyelim Yang authored and Hyelim Yang committed Jul 10, 2023
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  3. print

    Hyelim Yang authored and Hyelim Yang committed Jul 10, 2023
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  4. trial

    Hyelim Yang authored and Hyelim Yang committed Jul 10, 2023
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  5. trial

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  6. print rxn_grphs

    Hyelim Yang authored and Hyelim Yang committed Jul 10, 2023
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  7. trial

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  8. trial2

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  9. trial3

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  10. trial

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  11. trial

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  12. trial

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  13. trial

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  14. trial

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  15. fix_error

    Hyelim Yang authored and Hyelim Yang committed Jul 10, 2023
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  16. fix_error

    Hyelim Yang authored and Hyelim Yang committed Jul 10, 2023
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  17. fix_error

    Hyelim Yang authored and Hyelim Yang committed Jul 10, 2023
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  18. fix_error

    Hyelim Yang authored and Hyelim Yang committed Jul 10, 2023
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  19. fix_error

    Hyelim Yang authored and Hyelim Yang committed Jul 10, 2023
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Commits on Jul 11, 2023

  1. create json data

    Hyelim Yang authored and Hyelim Yang committed Jul 11, 2023
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  2. create json data

    Hyelim Yang authored and Hyelim Yang committed Jul 11, 2023
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  3. create json data

    Hyelim Yang authored and Hyelim Yang committed Jul 11, 2023
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  4. cleaning up

    Hyelim Yang committed Jul 11, 2023
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  5. clean codes

    Hyelim Yang committed Jul 11, 2023
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  6. clean codes

    Hyelim Yang committed Jul 11, 2023
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  7. clean codes

    Hyelim Yang committed Jul 11, 2023
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  8. clean codes

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  9. clean codes

    Hyelim Yang committed Jul 11, 2023
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  10. clean codes

    Hyelim Yang committed Jul 11, 2023
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  11. fix assert

    Hyelim Yang committed Jul 11, 2023
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  12. clean code

    Hyelim Yang committed Jul 11, 2023
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  13. change some words

    Hyelim Yang committed Jul 11, 2023
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  14. testing

    Hyelim Yang committed Jul 11, 2023
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Commits on Jul 13, 2023

  1. add mol_wrapper pickle

    Hyelim Yang committed Jul 13, 2023
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  2. fix error

    Hyelim Yang committed Jul 13, 2023
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  3. trial

    Hyelim Yang committed Jul 13, 2023
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  4. add

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Commits on Jul 20, 2023

  1. successfully grab molwrapper

    Hyelim Yang authored and Hyelim Yang committed Jul 20, 2023
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Commits on Jul 24, 2023

  1. include lmdb

    Hyelim Yang authored and Hyelim Yang committed Jul 24, 2023
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Commits on Jul 25, 2023

  1. fix error

    Hyelim Yang committed Jul 25, 2023
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  2. fix error

    Hyelim Yang committed Jul 25, 2023
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  3. lmdb error fix trial

    Hyelim Yang committed Jul 25, 2023
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  4. trial

    Hyelim Yang committed Jul 25, 2023
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  5. trial

    Hyelim Yang committed Jul 25, 2023
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  6. trial

    Hyelim Yang committed Jul 25, 2023
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  7. trial

    Hyelim Yang committed Jul 25, 2023
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  8. trial

    Hyelim Yang committed Jul 25, 2023
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  9. trial

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  10. trial

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  11. trial

    Hyelim Yang committed Jul 25, 2023
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  12. trial

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  13. trial

    Hyelim Yang committed Jul 25, 2023
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  14. small change

    Hyelim Yang committed Jul 25, 2023
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  15. trial

    Hyelim Yang committed Jul 25, 2023
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  16. trial

    Hyelim Yang committed Jul 25, 2023
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  17. trial

    Hyelim Yang committed Jul 25, 2023
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  18. trial

    Hyelim Yang committed Jul 25, 2023
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  19. trial

    Hyelim Yang committed Jul 25, 2023
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  20. trial

    Hyelim Yang committed Jul 25, 2023
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  21. remove printing

    Hyelim Yang committed Jul 25, 2023
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  22. remove printing

    Hyelim Yang committed Jul 25, 2023
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Commits on Jul 26, 2023

  1. add

    Hyelim Yang authored and Hyelim Yang committed Jul 26, 2023
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  2. add printing

    Hyelim Yang authored and Hyelim Yang committed Jul 26, 2023
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  3. trial2

    Hyelim Yang authored and Hyelim Yang committed Jul 26, 2023
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  4. trial2

    Hyelim Yang authored and Hyelim Yang committed Jul 26, 2023
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  5. trial

    Hyelim Yang authored and Hyelim Yang committed Jul 26, 2023
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  6. trial2

    Hyelim Yang authored and Hyelim Yang committed Jul 26, 2023
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  7. trial2

    Hyelim Yang authored and Hyelim Yang committed Jul 26, 2023
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Commits on Jul 27, 2023

  1. trial3

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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  2. trial3

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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  3. trial4

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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  4. time it

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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  5. trial5

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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  6. trial5

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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  7. trial

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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  8. trial

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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  9. fix

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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  10. trial

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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  11. print

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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  12. save grapher features

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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  13. change

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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  14. fix error

    Hyelim Yang authored and Hyelim Yang committed Jul 27, 2023
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Commits on Aug 1, 2023

  1. trial

    Hyelim Yang authored and Hyelim Yang committed Aug 1, 2023
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  2. trial

    Hyelim Yang authored and Hyelim Yang committed Aug 1, 2023
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  3. trial

    Hyelim Yang authored and Hyelim Yang committed Aug 1, 2023
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  4. trial

    Hyelim Yang authored and Hyelim Yang committed Aug 1, 2023
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  5. trial

    Hyelim Yang authored and Hyelim Yang committed Aug 1, 2023
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  6. trial

    Hyelim Yang authored and Hyelim Yang committed Aug 1, 2023
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  7. trial

    Hyelim Yang authored and Hyelim Yang committed Aug 1, 2023
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  8. trial

    Hyelim Yang authored and Hyelim Yang committed Aug 1, 2023
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  9. trial

    Hyelim Yang authored and Hyelim Yang committed Aug 1, 2023
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  10. trial

    Hyelim Yang authored and Hyelim Yang committed Aug 1, 2023
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  11. trial

    Hyelim Yang authored and Hyelim Yang committed Aug 1, 2023
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Commits on Aug 3, 2023

  1. print

    Hyelim Yang committed Aug 3, 2023
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  2. only redox

    Hyelim Yang committed Aug 3, 2023
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  3. printing

    Hyelim Yang committed Aug 3, 2023
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  4. printing

    Hyelim Yang committed Aug 3, 2023
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  5. printing

    Hyelim Yang committed Aug 3, 2023
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  6. check atom_map

    Hyelim Yang committed Aug 3, 2023
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Commits on Nov 2, 2023

  1. Merge branch 'sam_dev' into BonDNet

    @samblau
    samblau committed Nov 2, 2023
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  2. Merge branch 'sam_dev' into atom_mapping_2023

    @samblau
    samblau committed Nov 2, 2023
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  3. Merge branch 'atom_mapping_2023' into BonDNet

    @samblau
    samblau committed Nov 2, 2023
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Commits on Nov 3, 2023

  1. Merge branch 'sam_dev' into atom_mapping_2023

    @samblau
    samblau committed Nov 3, 2023
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  2. Merge branch 'atom_mapping_2023' into BonDNet

    @samblau
    samblau committed Nov 3, 2023
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  3. Merge branch 'sam_dev' into atom_mapping_2023

    @samblau
    samblau committed Nov 3, 2023
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  4. Merge branch 'atom_mapping_2023' into BonDNet

    @samblau
    samblau committed Nov 3, 2023
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Commits on Nov 6, 2023

  1. Merge branch 'sam_dev' into atom_mapping_2023

    @samblau
    samblau committed Nov 6, 2023
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  2. Merge branch 'atom_mapping_2023' into BonDNet

    @samblau
    samblau committed Nov 6, 2023
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  3. Merge branch 'sam_dev' into atom_mapping_2023

    @samblau
    samblau committed Nov 6, 2023
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  4. Merge branch 'atom_mapping_2023' into BonDNet

    @samblau
    samblau committed Nov 6, 2023
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