Python workflow_is_converged примеры использования

Пример #1

def check_converged():

    pwd = os.getcwd()
    if workflow_is_converged(pwd) == True:
        write_workflow_convergence_file(pwd, True)
    else:
        write_workflow_convergence_file(pwd, False)

Пример #2

Файл: vasp_band_structure.py Проект: zaba1157/materials_workflows

def check_converged():
    ''' Checks for convergence; rewrites to 'TASK_CONVERGED = True' in 'TASK_CONVERGENCE' file if true '''

    if workflow_is_converged(workflow_path) == True:
        write_workflow_convergence_file(workflow_path, True)
        move_job_to_pass_path(pwd, workflow_path, workflow_name)

    else:
        write_workflow_convergence_file(workflow_path, False)

Пример #3

def check_converged():

    pwd = os.getcwd()
    if workflow_is_converged(pwd) == True:
        write_workflow_convergence_file(pwd, True)
        minE_job_path = get_minimum_energy_job(workflow_path)
        move_job_to_pass_path(pwd, minE_job_path, workflow_name)
    else:
        write_workflow_convergence_file(pwd, False)

Пример #4

Файл: vasp_band_structure.py Проект: rymo1354/substitution_predictor

def check_converged():
    ''' Checks for convergence; rewrites to 'TASK_CONVERGED = True' in 'TASK_CONVERGENCE' file if true '''

    pwd = os.getcwd()

    if workflow_is_converged(pwd) == True:
        write_workflow_convergence_file(pwd, True)
    else:
        write_workflow_convergence_file(pwd, False)

    return