Primary Driver | |||||||
Approvers | Jeffrey Wagner (OpenFF) John Chodera (Chodera Lab, and F@H, and ASAP) Richard Gowers (OpenFE) | ||||||
Supporting Drivers | |||||||
Stakeholders | Simon Boothroyd Irfan Alibay Richard Gowers David Swenson Jeffry Setiadi Lorenzo D'Amore Lily Wang Antonia Mey David Mobley | ||||||
Project Manager | |||||||
Decision authority | Unanimity of Primary Driver and two Approvers (absences are vetos), only in synchronous meetings Veto authority: Primary Driver, any Approver | ||||||
Discussion/ Notification Venue | Weekly meetings (decision forum) #free-energy-benchmarking channel on OpenFF slack (notification and discussion, no major decisions allowed here)
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Objective | Leverage Folding@Home for automated, continuous benchmarking of new generations of OpenFF forcefields via binding free energy calculations for a library of protein-ligand systems. | ||||||
Due date |
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Status |
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Github link macro | ||||
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Milestones and deadlines
Milestone | Deadline | Status | Completion | ||||||
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Working group recruitment “Read the google doc, provide use cases in the form of “I expect to put X in as an input, and get Y out as an output. State availability for weekly meetings starting as early as Feb 8” | Feb 4 2022 |
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First meeting - How project is managed, open discussion of use cases | Feb 15 2022 |
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Second meeting - Further refinement of use cases | Feb 22 2022 |
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Scope/use case review | Mar 8 2022 |
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Initial API defined (example notebook or command block for each user story?) | 2022.09.15 |
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alchemiscale release 0.1.0 | 2022.09.15 |
| 2023.04.17 | ||||||
protein-ligand-benchmark release 0.3.0 | 2022.09.15 |
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“MVP” - Core infrastructure stand-up as development environment to enable rapid iteration, involvement of stakeholders | 2022.09.15 |
| 2023.04.21 | ||||||
Software development, integration and testing cycles | 2022.09.15 |
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Production environment stand-up and deployment; ideally using promotion mechanism from a QA environment | 2022.10.01 |
| 2023.04.23 |
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