Code

Implement Connectivity Strategy#1

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ianmkenney merged 23 commits intomainOpenFreeEnergy/stratocaster:mainfrom feature/connectivity_strategyOpenFreeEnergy/stratocaster:feature/connectivity_strategyCopy head branch name to clipboardJan 14, 2025

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Commits

Commits on Oct 6, 2024

• Created the ConnectivityStrategy class and added tests

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Commits on Oct 16, 2024

• Added documentation base

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Commits on Oct 29, 2024

• Implemented ConnectivityStrategySettings and weight penalty

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Commits on Oct 30, 2024

• Added more model validation

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• Change property name from num_components to n_protocol_dag_results

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• Added normalization to StrategyResult

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Commits on Nov 5, 2024

• Enforce correct settings for each strategy

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Commits on Nov 13, 2024

• Improved error messages around invalid settings arguments

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• Connectivity cutoff now applies to unnormalized weights

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• Merge remote-tracking branch 'origin/main' into feature/connectivity_strategy

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• Removed debugging print statement

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Commits on Nov 20, 2024

• Increase testing coverage

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• Test determinism for connectivity strategies

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Commits on Jan 7, 2025

• Add gufe submodule for testing until gufev1.2.0 release

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• Merge remote-tracking branch 'origin/feature/docs' into feature/connectivity_strategy

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• Update docs and environment information

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Commits on Jan 13, 2025

• Extract test fixtures from gufe

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• Use isort for import formatting

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Commits on Jan 14, 2025

• Remove gufe submodule and fix pydantic import

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• Add tests GitHub action

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• Use quotes for python versions in workflow

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• Remove typing.Self for Python 3.10 compatibility

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• Add test badge to README

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