Reference

Command-line options

Molgenis Compute has the following command-line options:

  Version: development
  usage: sh molgenis-compute.sh -p parameters.csv
  -b,--backend <arg>                 Backend for which you generate.
                                     Default: localhost
  -bp,--backendpassword <arg>        Supply user pass to login to execution
                                     backend. Default is not saved.
  -bu,--backenduser <arg>            Supply user name to login to execution
                                     backend. Default is your own user
                                     name.
  -clear,--clear                     Clear properties file
  -create <arg>                      Creates empty workflow. Default name:
                                     myworkflow
  -d,--database <arg>                Host, location of database. Default:
                                     none
  -dbe,--database-end                End the database
  -dbs,--database-start              Starts the database
  -defaults,--defaults <arg>         Path to your workflow-defaults file.
                                     Default: defaults.csv
  -footer <arg>                      Adds a custom footer. Default:
                                     footer.ftl
  -g,--generate                      Generate jobs
  -h,--help                          Shows this help.
  -header <arg>                      Adds a custom header. Default:
                                     header.ftl
  -l,--list                          List jobs, generated, queued, running,
                                     completed, failed
  -mpass,--molgenispassword <arg>    Supply user pass to login to molgenis.
                                     Default is not saved.
  -mu,--molgenisuser <arg>           Supply user name to login to molgenis
                                     database. Default is your own user
                                     name.
  -o,--overwrite <arg>               Parameters and values, which will
                                     overwritten in the parameters file.
                                     Parameters should be placed into
                                     brackets and listed using equality
                                     sign, e.g. "mem=6GB;queue=long"
  -p,--parameters <parameters.csv>   Path to parameter.csv file(s).
                                     Default: parameters.csv
  -path,--path                       Path to directory this generates to.
                                     Default: <current dir>.
  -port,--port <arg>                 Port used to connect to databasae.
                                     Default: 8080
  -r,--run                           Run jobs from current directory on
                                     current backend. When using --database
                                     this will return a 'id' for --pilot.
  -rundir <arg>                      Directory where jobs are stored
  -runid,--runid <arg>               Id of the task set which you generate.
                                     Default: null
  -submit <arg>                      Set a custom submit.sh template.
                                     Default: submit.sh.ftl
  -w,--workflow <workflow.csv>       Path to your workflow file. Default:
                                     workflow.csv
  -weave,--weave                     Weave parameters to the actual script
  -web,--web <arg>                   Location of the workflow in the public
                                     github repository. The other
                                     parameters should be specified
                                     relatively to specified github root.

Reserved words

Molgenis Compute has a list of reserved words, which cannot be used in compute to name parameters, workflow steps, etc. These words are listed below:

reserved words

  port            interval
  workflow        path
  defaults        parameters
  rundir        runid
  backend        database
  walltime        nodes
  ppn            queue
  mem            _NA
  password        molgenisuser
  backenduser        header
  footer        submit
  autoid

The reserved words are used in the compute.properties file. This file is created to save the latest compute configuration and discuss further.

Script generation for PBS cluster and other back-ends

To generate for pbs, the next options should be added to the command line

--backend pbs

When generating script for computational clusters or grid, some additional parameters, such as execution wall-time, memory requirement, etc. should be specified. This can be done in the parameters file

parameters.csv

  workflowName,creationDate,queue,mem,walltime,nodes,ppn
  myFirstWorkflow,today,short_queue,4GB,05:59:00,1,1

Options:

• queue - cluster/grid queue

• mem - memory required

• walltime - execution wall time

• nodes - number of nodes needed

• ppn - number of cores needed

Or also it can be specified in the molgenis header in protocols

step1.ftl

  #MOLGENIS queue=short_queue mem=4gb walltime=05:59:00 nodes=1 ppn=1
  #string in
  #output out
  # Let's do something with string 'in'
  out=${in}_hasBeenInStep1

The specification in protocols has priority over specification in parameter files.

In the command-line distribution, users can add a new back-end by adding a new directory, that contains header/footer and submit templates for that backend.

Switching to a different workflow

It is very advisable to start working with a new workflow with running

sh molgenis_compute.sh --clear

This command clears the .compute.properties file, which contains previous generation and running options.

Commenting in workflow specification

User can want to run only one or several steps of the workflow, when the rest of workflow can be commented out using '#' sign. In this example 'step2' is commented out.

workflow.csv

  step,protocol,dependencies
  step1,protocols/step1.sh,
  #step2,protocols/step2.sh,step1