malada.runners package¶

Submodules¶

Bash based runner. This will be replaced by an ASE based system.

class malada.runners.bashrunner.BashRunner(parameters)¶

Runs a simulation.

This is a really ugly, system calls based runner, that will soon be changed out for a better, ASE based runner.

run_folder(folder, calculation_type)¶

Run a folder on the command line.

Parameters

folder (string) – Folder to run in.
calculation_type (string) – Type of calculation, currently supported are “dft” and “md”.

Base class for all runners.

class malada.runners.runner.Runner(parameters)¶

Bases: object

Abstract base class to run a simulation.

Parameters: parameters (malada.utils.parametes.Parameters) – Parameters used to create this object.

abstract run_folder(folder, calculation_type)¶

Run a simulation in a folder.

Parameters

folder (string) – Folder to run in.
calculation_type (string) – Type of calculation, currently supported are “dft” and “md”.

Interface to automate creation of Runners.

malada.runners.runner_interface.RunnerInterface(parameters)¶

Get the correct runner for the parameters provided.

Parameters: parameters (malada.utils.parametes.Parameters) – Parameters used to create this object.
Returns: runner
Return type: malada.Runner

Runner that only creates SLURM input files.

class malada.runners.slurm_creator.SlurmCreatorRunner(parameters)¶

Create slurm input scripts without running them.

Parameters: parameters (malada.utils.parametes.Parameters) – Parameters used to create this object.

run_folder(folder, calculation_type)¶

Run a folder (=create submit.slurm for it).

Parameters

folder (string) – Folder to run in.
calculation_type (string) – Type of calculation, currently supported are “dft” and “md”.

Runners to run simulations from pipeline.