Logging Calculator

class ase.calculators.loggingcalc.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.

See the ase.optimize.precon module for an example of using this tool.