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Adding LambdaSettings object for AFE #681

Merged
merged 29 commits into from
Feb 1, 2024
Merged

Adding LambdaSettings object for AFE #681

merged 29 commits into from
Feb 1, 2024

Commits on Jan 8, 2024

  1. Adding LambdaSettings object

    @hannahbaumann
    hannahbaumann committed Jan 8, 2024
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  2. change tests to have new lambda_settings

    @hannahbaumann
    hannahbaumann committed Jan 8, 2024
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  3. Validate n_replicas equals number windows

    @hannahbaumann
    hannahbaumann committed Jan 8, 2024
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  4. Change number lambda windows test

    @hannahbaumann
    hannahbaumann committed Jan 8, 2024
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Commits on Jan 11, 2024

  1. small changes

    @hannahbaumann
    hannahbaumann committed Jan 11, 2024
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  2. list[float]

    @hannahbaumann
    hannahbaumann committed Jan 11, 2024
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  3. adapt doc string lambda_x lists

    @hannahbaumann
    hannahbaumann committed Jan 11, 2024
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  4. Add LambdaSettings to rfe

    @hannahbaumann
    hannahbaumann committed Jan 11, 2024
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  5. Remove lambda_windows and lambda_functions from AlchemicalSettings

    @hannahbaumann
    hannahbaumann committed Jan 11, 2024
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  6. PEP8 fixes

    @hannahbaumann
    hannahbaumann committed Jan 11, 2024
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  7. Change errormsg validator

    @hannahbaumann
    hannahbaumann committed Jan 11, 2024
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  8. Add updated results json file

    @hannahbaumann
    hannahbaumann committed Jan 11, 2024
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  9. Add validators and tests for monotonical lambda pathways and naked ch… 

    …arges
    @hannahbaumann
    hannahbaumann committed Jan 11, 2024
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Commits on Jan 12, 2024

  1. add autopydantic entries for LambdaSettings

    @hannahbaumann
    hannahbaumann committed Jan 12, 2024
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Commits on Jan 15, 2024

  1. Move validator length lambda windows to protocol

    @hannahbaumann
    hannahbaumann committed Jan 15, 2024
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Commits on Jan 16, 2024

  1. Validate the lambda schedule in the protocol

    @hannahbaumann
    hannahbaumann committed Jan 16, 2024
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Commits on Jan 30, 2024

  1. Change keys

    @hannahbaumann
    hannahbaumann committed Jan 30, 2024
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  2. Merge changes

    @hannahbaumann
    hannahbaumann committed Jan 30, 2024
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  3. Change LambdaSettings defaults AHFE

    @hannahbaumann
    hannahbaumann committed Jan 30, 2024
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  4. Changes validate_lambda_settings

    @hannahbaumann
    hannahbaumann committed Jan 30, 2024
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  5. Change doc string LambdaSettings

    @hannahbaumann
    hannahbaumann committed Jan 30, 2024
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Commits on Jan 31, 2024

  1. Add warning for non-zero lambda_restraints in AHFE

    @hannahbaumann
    hannahbaumann committed Jan 31, 2024
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  2. Remove extra line

    @hannahbaumann
    hannahbaumann committed Jan 31, 2024
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  3. adapt gen-serialized-results for new LambdaSettings

    @hannahbaumann
    hannahbaumann committed Jan 31, 2024
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  4. new MD results json

    @hannahbaumann
    hannahbaumann committed Jan 31, 2024
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  5. add new results json files ahfe and rhfe

    @hannahbaumann
    hannahbaumann committed Jan 31, 2024
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Commits on Feb 1, 2024

  1. Allow some variation in DG results json

    @hannahbaumann
    hannahbaumann committed Feb 1, 2024
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  2. Update keys rfe and afe protocols

    @hannahbaumann
    hannahbaumann committed Feb 1, 2024
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  3. Merge branch 'main' into lambda_settings_afe

    @richardjgowers
    richardjgowers authored Feb 1, 2024
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