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Log charge assignment #1053

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Log charge assignment #1053

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Commits on Sep 19, 2024

  1. ENH: Initial implementation of charge assignment logging

    @mattwthompson
    mattwthompson committed Sep 19, 2024
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  2. TST: Test some cases of charge assignment logging

    @mattwthompson
    mattwthompson committed Sep 19, 2024
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Commits on Sep 20, 2024

  1. TST: Add more test cases

    @mattwthompson
    mattwthompson committed Sep 20, 2024
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  2. ENH: Log virtual site charge increments

    @mattwthompson
    mattwthompson committed Sep 20, 2024
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  3. TST: Test virtual site charge assignment logging

    @mattwthompson
    mattwthompson committed Sep 20, 2024
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  4. ENH: Log charge increment model charge assignment

    @mattwthompson
    mattwthompson committed Sep 20, 2024
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  5. TST: Test cases with ff14SB and protein

    @mattwthompson
    mattwthompson committed Sep 20, 2024
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  6. FIX: Fix test

    @mattwthompson
    mattwthompson committed Sep 20, 2024
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  7. DOC: Document charge assignment logging

    @mattwthompson
    mattwthompson committed Sep 20, 2024
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  8. FIX: Fix test

    @mattwthompson
    mattwthompson committed Sep 20, 2024
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