“Task: Kinetic Optimization” Module

A pre-installed example script which organizes kinetic optimization

class panpython.task.kopt.KOpt(opt_file: str, batch_file: str | None = None)

Bases: object

Parameters:

• batch_file (str) – full path of batch file template

• opt_file (str) – full path of optimization configuration file

Examples

>>> from panpython.system import System
>>> from panpython.task.kopt import KOpt
>>> pandat = "YOUR_PATH_TO_PANDAT_EXE/Pandat.exe"

>>> dump_path = "./output"
>>> batch_file = "./resource/AA6xxx_6005_opt.pbfx"
>>> opt_file = "./resource/PanAl.opt"
>>>
>>> m_system = System(pandat=pandat, dump_path=dump_path)
>>> m_system.add_task(task_instance=KOpt(batch_file=batch_file, opt_file=opt_file))
>>> m_system.run()

run(system)

Run a defined kinetic optimization calculation

Parameters:

system (panpy_dev.system.System) – a reference to a system instance handling all existing task