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)