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
Deprecated, please do not use. Passing more than one positional argument to Calculator() is deprecated and will stop working in the future. 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.