class Convertfort10_workflow

This class manages the workflow of wavefunction conversion.

Module usage

from turboworkflows.workflow_convertfort10 import Convertfort10_workflow

Constructor arguments

job parameters

argument	type	default value	description
server_machine_name	str	localhost	name of the server machine for job submission.
queue_label	str	(None)	queue label for job submission.
mpi	bool	False	use MPI parallelization.
version	str	stable	version of packages to use.
sleep_time	int	1800	interval of job status check in seconds.

convertfort10 parameters

argument	type	default value	description
convertfort10_rerun	bool	False	if True, force rerun even if pickle file exists.
in_fort10	str	fort.10_in	input wavefunction file
out_fort10	str	fort.10_out	template wavefunction file
grid_size	float	0.10	grid size for xyz (bohr)

Description

In the Convertfort10_workflow class, the convertfort10 workflow is executed asynchronously (via async_launch()). The workflow runs a single conversion of a fort.10 file using grid-based interpolation with the convertfort10.x (or convertfort10-mpi.x) binary from TurboRVB.

If the pkl file already exists and convertfort10_rerun is False, the calculation is skipped. Otherwise, the workflow:

• Builds a Convertfort10_genius instance with in_fort10, out_fort10, and grid_size, and generates convertfort10.input.

• Submits the job, waits for submission and completion using asyncio.sleep(), then fetches output files (e.g. out_mol, fort.10_new).

• Persists state in a pkl file under the pkl directory.

On success, the method returns (status, list of output file paths under the root directory, and an empty output-values dict).

See also

• turbogenius.convertfort10_genius.Convertfort10_genius — convertfort10 driver used for input generation.