LoggingCalculator(calculator, jsonfile=None, dumpjson=False)¶
Calculator wrapper to record and plot history of energy and function evaluations
Basic calculator implementation.
- restart: str
Prefix for restart file. May contain a directory. Default is None: don’t restart.
- ignore_bad_restart_file: bool
Ignore broken or missing restart file. By default, it is an error if the restart file is missing or broken.
- directory: str or PurePath
Working directory in which to read and write files and perform calculations.
- label: str
Name used for all files. Not supported by all calculators. May contain a directory, but please use the directory parameter for that instead.
- atoms: Atoms object
Optional Atoms object to which the calculator will be attached. When restarting, atoms will get its positions and unit-cell updated from file.
ase.optimize.precon module for an example of using this tool.