Job management

class storq.vasp.runner.Runner[source]
calculate(atoms=None, properties=['energy'], system_changes=None)[source]

If this is called, then the calculator thinks a job should be run. If we are in the queue, we should run it, otherwise, a job should be submitted.


Determine the appropriate run command for vasp.

Builds up a list of commands to run the appropriate vasp version (std, ncl, gamma) with or without mpi. If mpi is used the number of procs is determined automatically if the standard mpirun is used.

Returns:A list of commands that can be passed to subprocess in order to run vasp.
Return type:list

Resource manager

class storq.vasp.resource_manager.ResourceManager[source]

Delete job from the queue. options is a space separated string of options passed to scancel.


Return job info for the calculation by polling the queue using the appropriate command and the jobid


Return True or False if the directory has a job in the queue.

submit(run_file, file_args='')[source]

Submit a job through the queue.