“Kinetic Optimization” Module¶
The core module of optimizing kinetic parameters
- class panpython.sdk.kinetic_opt.kinetic_optimize.KdbBuilder(opt_file: str, dump_path: str, pandat_exe: str, batch_file: str | None = None)[source]¶
Bases:
object
- Parameters:
batch_file (str) – full path of batch file
opt_file (str) – full path of opt file
pandat_exe (str) – full path of pandat.exe
Examples
>>> from panpython.sdk.kinetic_opt.kinetic_optimize import KdbBuilder >>> m_kdb = KdbBuilder(batch_file='template_batchfile.pbfx', ... opt_file='example.opt', ... dump_path='./kopt_output/', ... pandat_exe='pandat.exe') >>> m_kdb.fit_wrapper()
- property elapsed_pandat_time¶
total time cost by Pandat.exe
- property elapsed_solver_time¶
total time cost of kinetic optimization