Add ability to process new BilboMD Auto Jobs - Githubissues

bl1231 / bilbomd-worker

Processes BilboMD jobs and run CHARMM, FoXS, and MultiFoXS

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Add ability to process new BilboMD Auto Jobs #138

Closed dsclassen closed 1 year ago

dsclassen commented 1 year ago

At the moment I'm thinking I will just modify the processBilboMDJob function to handle the extra steps needed for BilboMDAuto Jobs.

The current workflow:

runMinimize
runHeat
runMolecularDynamics
runFoxs
runMultiFoxs
gatherResults
sendJobCompleteEmail

New workflow with 2 optional steps that will only be executed for BilboMDAuto jobs:

runPaeToConst
runAutoRg
runMinimize
runHeat
runMolecularDynamics
runFoxs
runMultiFoxs
gatherResults
sendJobCompleteEmail