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Resync with group code #5

Merged
merged 30 commits into from
Apr 17, 2024
Merged

Resync with group code #5

merged 30 commits into from
Apr 17, 2024

Commits on Apr 17, 2024

  1. Add ability to auto-size r_cut_monomer from r_cut_dimer etc.

    @CDSherrill @philipmnel
    CDSherrill authored and philipmnel committed Apr 17, 2024
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  2. loosened nuclear repulsion energy tolerance

    @zachglick @philipmnel
    zachglick authored and philipmnel committed Apr 17, 2024
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  3. improved bfs algorithm for monomer generation

    @zachglick @philipmnel
    zachglick authored and philipmnel committed Apr 17, 2024
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  4. fixed supercell xyz precision and non-rectilinear bug

    @zachglick @philipmnel
    zachglick authored and philipmnel committed Apr 17, 2024
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  5. Downgrade error to warning

    @zachglick @philipmnel
    zachglick authored and philipmnel committed Apr 17, 2024
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  6. Try to be more accurate in determining number of a, b, c boxes when a… 

    …lpha, beta, and gamma are not 90 degrees
    @CDSherrill @philipmnel
    CDSherrill authored and philipmnel committed Apr 17, 2024
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  7. fix 'wedge' issue for non-rectilinear systems

    @zachglick @philipmnel
    zachglick authored and philipmnel committed Apr 17, 2024
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  8. Don't account for overhang region because CrystaLattE always creates … 

    …cubic supercells
    @CDSherrill @philipmnel
    CDSherrill authored and philipmnel committed Apr 17, 2024
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  9. prescreening for nmer generation

    @philipmnel
    philipmnel committed Apr 17, 2024
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  10. psi 1.8 output updates

    @philipmnel
    philipmnel committed Apr 17, 2024
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  11. update tests for compatibility with group branch

    @philipmnel
    philipmnel committed Apr 17, 2024
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  12. fix psithonyzer test

    @philipmnel
    philipmnel committed Apr 17, 2024
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  13. update test_env.yaml

    @philipmnel
    philipmnel committed Apr 17, 2024
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  14. Add CI workflow

    @philipmnel
    philipmnel committed Apr 17, 2024
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  15. Update CI.yaml

    @philipmnel
    philipmnel committed Apr 17, 2024
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  16. Update CI.yaml

    @philipmnel
    philipmnel committed Apr 17, 2024
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  17. update git ignore

    @philipmnel
    philipmnel committed Apr 17, 2024
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  18. speed up psithonyzer

    @philipmnel
    philipmnel committed Apr 17, 2024
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  19. fix test

    @philipmnel
    philipmnel committed Apr 17, 2024
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  20. fix typo in psithonyzer

    @philipmnel
    philipmnel committed Apr 17, 2024
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  21. refactor psz_get_nmer_data

    @philipmnel
    philipmnel committed Apr 17, 2024
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  22. fix comments stripping

    @philipmnel
    philipmnel committed Apr 17, 2024
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  23. read more lines in psithonyzer

    @philipmnel
    philipmnel committed Apr 17, 2024
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  24. remove debug print

    @philipmnel
    philipmnel committed Apr 17, 2024
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  25. add command line script

    @philipmnel
    philipmnel committed Apr 17, 2024
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  26. start a qcmanybody mode

    @loriab @philipmnel
    loriab authored and philipmnel committed Apr 17, 2024
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  27. include processing

    @loriab @philipmnel
    loriab authored and philipmnel committed Apr 17, 2024
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  28. Remove manual file closing and add exit() on exception

    @bennybp @philipmnel
    bennybp authored and philipmnel committed Apr 17, 2024
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  29. Update .github/workflows/CI.yaml

    @loriab
    loriab authored Apr 17, 2024
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  30. Update .github/workflows/CI.yaml

    @loriab
    loriab authored Apr 17, 2024
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