class Convertfort10mol_workflow

This class manages the workflow of wavefunction conversion to JSD ansatz.

Module usage

from turboworkflows.workflow_convertfort10mol import Convertfort10mol_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.

convertfort10mol parameters

argument	type	default value	description
convertfort10mol_rerun	bool	False	if True, force rerun even if pickle file exists.
add_random_mo	bool	True	flag to add random molecular orbitals.
grid_size	float	0.10	grid size for x,y,z (Bohr).
additional_mo	int	0	number of additional molecular orbitals to add.

Description

In the Convertfort10mol_workflow class, the convertfort10mol workflow is executed asynchronously (via async_launch()). The workflow runs a single conversion of a fort.10 file to molecular format using the convertfort10mol.x binary, with optional random molecular orbital addition.

If the pkl file already exists and convertfort10mol_rerun is False, the calculation is skipped. Otherwise, the workflow:

• Builds a Convertfort10mol_genius instance with add_random_mo, grid_size, and additional_mo, and generates convertfort10mol.input.

• Submits the job (convertfort10mol.x or convertfort10mol-mpi.x), 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.convertfort10mol_genius.Convertfort10mol_genius — convertfort10mol driver used for input generation.