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add function to create a minimal network with redundancy for all nodes #559

Merged
merged 24 commits into from
Oct 10, 2023
Merged

add function to create a minimal network with redundancy for all nodes #559

merged 24 commits into from
Oct 10, 2023

Commits on Sep 15, 2023

  1. add empty function with adjusted docstring

    @JenkeScheen
    JenkeScheen committed Sep 15, 2023
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  2. remove bulk of function, will add back gradually.

    @JenkeScheen
    JenkeScheen committed Sep 15, 2023
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Commits on Sep 18, 2023

  1. drop in redundant network fn

    @JenkeScheen
    JenkeScheen committed Sep 18, 2023
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  2. add tests

    @JenkeScheen
    JenkeScheen committed Sep 18, 2023
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Commits on Sep 20, 2023

  1. Merge branch 'main' into main

    @dwhswenson
    dwhswenson authored Sep 20, 2023
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Commits on Sep 21, 2023

  1. Ah, missed this one (thanks mypy): Suggested change [mappings.append(… 

    …edge_data['object']) for _, _, _, edge_data in current_best_edges] for _, _, _, edge_data in current_best_edges: mappings.append(edge_data['object']) Don't use a list comprehension unless you're assigning it to something.

Co-authored-by: David W.H. Swenson <[email protected]>
    @JenkeScheen @dwhswenson
    JenkeScheen and dwhswenson authored Sep 21, 2023
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  2. more descriptive test fixture

    @JenkeScheen
    JenkeScheen committed Sep 21, 2023
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  3. set 'test_' for actual test function..

    @JenkeScheen
    JenkeScheen committed Sep 21, 2023
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  4. Merge branch 'main' of https://github.com/JenkeScheen/openfe_redundan… 

    …t_network
    @JenkeScheen
    JenkeScheen committed Sep 21, 2023
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  5. add test for number of edges in redundant networks

    @JenkeScheen
    JenkeScheen committed Sep 21, 2023
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  6. add mst_num = 2 by default

    @JenkeScheen
    JenkeScheen committed Sep 21, 2023
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  7. fix function names in redundant ntwk tests

    @JenkeScheen
    JenkeScheen committed Sep 21, 2023
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  8. add mst_num to default test

    @JenkeScheen
    JenkeScheen committed Sep 21, 2023
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  9. test that redundant(n=1) is same as spanning

    @JenkeScheen
    JenkeScheen committed Sep 21, 2023
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  10. pep8 shenanigans

    @JenkeScheen
    JenkeScheen committed Sep 21, 2023
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  11. redundant network into original MST test scope

    @JenkeScheen
    JenkeScheen committed Sep 21, 2023
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  12. revert scope back to session so we can pull data

    @JenkeScheen
    JenkeScheen committed Sep 21, 2023
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  13. test fix (had wrong network refs)

    @JenkeScheen
    JenkeScheen committed Sep 21, 2023
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  14. more pep8

    @JenkeScheen
    JenkeScheen committed Sep 21, 2023
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Commits on Sep 22, 2023

  1. simplify test

    @JenkeScheen
    JenkeScheen committed Sep 22, 2023
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Commits on Sep 25, 2023

  1. rename duped fn name

    @JenkeScheen
    JenkeScheen committed Sep 25, 2023
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  2. Merge branch 'main' into main

    @mikemhenry
    mikemhenry authored Sep 25, 2023
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Commits on Oct 4, 2023

  1. Merge branch 'main' into main

    @IAlibay
    IAlibay authored Oct 4, 2023
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Commits on Oct 10, 2023

  1. Update ligand_network_planning.py

    @richardjgowers
    richardjgowers authored Oct 10, 2023
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