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Toolkit Release 0.1

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Vivekanandan (Vivek) Balasubramanian edited this page Nov 27, 2018 · 2 revisions

Due date: December 1. 2014

Objectives

  • The library should be functionally capable of running at least one example for each of the following scenarios: (1) Bag of Task, (2) Pipeline, (3) Simulation-Analysis and (4) ReplicaExchange on the XSEDE Stampede cluster.

  • The library should provide a complete set of end-user documentation that allows non-developers to get started with EnsembleMD toolkit without any directions from our end.

  • The EnsembleMD Toolkit API should support all currently existing science use-cases:

    • HT-BAC (fecalc + sim-chain as BoT)
    • HT-BAC as pipeline
    • Extasy: simulation-analysis Gromacs/LSDMap MSSA + MSMA
    • Extasy: simulation-analysis Amber/Coco
    • CDI: Replica Exchange

Evaluation

Functional Evaluation: On Wednesday, October 1st there will be a hands-on session for the RADICAL group in which we walk through all four example scripts and run them on the XSEDE Stampede cluster.

Conceptual Evaluation: The conceptual soundness of the API has to be evaluated by modeling all currently existing use-cases as proof-of-concept / mock-up scripts. These scripts don't necessarily need to execute the workload, but they have to capture the entire logic and data-flow of the respective use-case.

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