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Detect and remove duplicate dihedrals with the same periodicity #530

Merged
merged 7 commits into from
Nov 27, 2024
Merged

Detect and remove duplicate dihedrals with the same periodicity #530

merged 7 commits into from
Nov 27, 2024
+49 −16

Commits on Aug 7, 2024

  1. Fix grammar in comment

    @LSchwiebert
    LSchwiebert committed Aug 7, 2024
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  2. Remove duplicate dihedrals with the same periodicity and issue a warning

    @LSchwiebert
    LSchwiebert committed Aug 7, 2024
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Commits on Aug 8, 2024

  1. Generate error instead of warning if duplicates have different parame… 

    …ters
    @LSchwiebert
    LSchwiebert committed Aug 8, 2024
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Commits on Aug 21, 2024

  1. Also check for duplicate Bonds, Angles, etc. and minor code cleanup

    @LSchwiebert
    LSchwiebert committed Aug 21, 2024
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Commits on Aug 23, 2024

  1. Enhance patch to print filename in warnings

    @LSchwiebert
    LSchwiebert committed Aug 23, 2024
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Commits on Aug 24, 2024

  1. Update new warning messages

    @LSchwiebert
    LSchwiebert committed Aug 24, 2024
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  2. Update warning message for duplicated dihedrals

    @LSchwiebert
    LSchwiebert committed Aug 24, 2024
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