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Feat/analyse reaction participation #365

Merged
merged 13 commits into from
Feb 21, 2024
Merged

Feat/analyse reaction participation #365

merged 13 commits into from
Feb 21, 2024

Commits on Jan 31, 2024

  1. trigger PR

    Eric Hartmann committed Jan 31, 2024
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  2. add new config options to schema

    Eric Hartmann committed Jan 31, 2024
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  3. add structure for passing residuetypes to FF class

    Eric Hartmann committed Jan 31, 2024
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Commits on Feb 1, 2024

  1. fix: typo

    @KRiedmiller
    KRiedmiller committed Feb 1, 2024
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Commits on Feb 5, 2024

  1. expose reference to residuetypes file in config

    Eric Hartmann committed Feb 5, 2024
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  2. finish radical part and add tests

    Eric Hartmann committed Feb 5, 2024
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Commits on Feb 6, 2024

  1. use new black version

    Eric Hartmann committed Feb 6, 2024
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  2. Merge branch 'main' into feat/generalize_ff

    Eric Hartmann committed Feb 6, 2024
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  3. extend radical and residuetypes treatment to kimmdy-modify-top

    Eric Hartmann committed Feb 6, 2024
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  4. black

    Eric Hartmann committed Feb 6, 2024
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Commits on Feb 7, 2024

  1. fix bugs for lowercase atomtypes (gaff)

    Eric Hartmann committed Feb 7, 2024
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Commits on Feb 13, 2024

  1. implement tool

    Eric Hartmann committed Feb 13, 2024
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Commits on Feb 21, 2024

  1. Merge branch 'main' into feat/analyse_reaction_participation

    Eric Hartmann committed Feb 21, 2024
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