Use Cases and Proof Of Concepts
Vivekanandan (Vivek) Balasubramanian edited this page Nov 27, 2018
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The current list of use-case examples that are currently evaluated with EnsembleMD Toolkit is auto-generated and can be found as part of the official documentation: http://radicalensemblemd.readthedocs.org/en/latest/usecases.html
Description of the MTMS use-case (driven by Bishop): https://github.com/radical-cybertools/MTMS#namd-workflow-execution
Questions:
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Can the current 'pipeline' pattern be used to express the use-case above in a sensible way, if not, why?
- Seems to be a step back from expressiveness / user-friendly-ness: compare with https://github.com/radical-cybertools/MTMS/blob/master/examples/namd_mtms_wf.py
- Given that there are no explicit semantics of I/O:
- Can't see how to specify a different input and output directory than $pwd
- Don't see how to support Multi-Pipelines, I just see Multi-Steps.
- Will not work on multiple resource
- Will not allow optimisation
- The numbered steps are inconvenient: adding an intermediate step means renaming all.