one-shot do-all workflow script

[orbeckst]

We want a solution to run the whole protocol (or workflow) with a single command.

Possible approaches

• daemon/nanny process
• chains of Gridengine jobs
• ...

[ianmkenney]

I think this would be handled best using Fireworks at this point. I will check how easily it can be implemented in the MDPOW scripts.

[orbeckst]

+1 for Fireworks (@dotsdl 's experience might come in handy!)

[dotsdl]

Happy to help. It could even be a single function the output of which could be a Workflow object that a user can feed to their launchpad of choice.

[orbeckst]

The mdpow-* scripts

• mdpow-equilibrium
• mdpow-fep

are only thin option processors and use the functions in mdpow.run. They should be easily wrappable or at least it should be easily possible to decompose these functions into steps in a FW workflow.

The analysis scripts

• mdpow-solvationenergy
• mdpow-pcw
• mdpow-pow

should be refactored so that their analysis code also resides in mdpow.run (or elsewhere) and becomes easily accessible for FW.