Create NWChem taskflow

[chetnieter]

Moving kitware/cumulus#258 to correct repo.

• [x] Install nwchem on a trad dev cluster. ( I have installed on ulmus for testing )
• [x] Develop taskflow to perform the following steps ( we can use the PyFR taskflow as a template
  1. Download geometry file from Girder to the cluster ( the client should pass the file id and file type )
  2. Download the ini file from Girder to the cluster ( this will be generated SimPut or uploaded by the user ) ( the client should pass the file id to the flow )
  3. Generate/template an appropriate submission script for NWChem using this input files.
  4. Create and submit job to cluster
  5. Monitor and wait for completion
  6. Upload output to Girder ( assuming output is small )
• [ ] Update taskflow to work on EC2 by create an AMI with NWchem install on it. We should be able to use the nwchem from apt-get.

NWChem Documentation

The visualization step will be client based, we can look at that once the simulation steps are in place.

[cjh1]

@cryos Pointed out that we might want to provide an option to perform force field optimization using openbabel before running NWchem. NWChem many not converge if the intial geometry is to "course" ( we can do this when we have the end to end workflow working ).

[TristanWright]

Should we move the final item on this issue to a new one?

[cjh1]

Yes, lets go ahead and do this, link to this in the new issue. We should mention using openbabel as well ( see comment above )

[TristanWright]

moved to #582