ASE Keywords¶

AllASEResults

Type: Bool
Default value: Yes
Recurring: False
GUI name: All ASE results
Description: Return all ASE results that are not also part of AMSResults. These values can be found in ase.rkf without any unit conversions.

Arguments

Type: Non-standard block
Description: Python style arguments given to the function or class defined in Calculator. This is case sensitive.

ArgumentsFromFile

Type: String
Default value
Description: Specify the path to a yaml or python file defining the arguments to the function or class defined in Calculator or Callable.

File

Type: String
Default value
Description: Specify the path to a python file if it is not installed in the ams python environment. This file should define a callable (e.g. function or class) named get_calculator that returns an ASE Calculator and uses the arguments defined in Arguments and ArgumentsFromFile.

Import

Type: String
Default value
Description: Specify the module and name of a Calculator installed in the AMS python stack, e.g. ‘module.submodule.DFTCalculator’. This is case sensitive.

Performance

Type: Multiple Choice
Default value: ForceField
Options: [Fast, ForceField, DFTB, DFT, Slow]
Description: Choose which option most accurately corresponds to how long a calculation with the calculator takes.

Results

Type: String
Recurring: True
Description: The data of this key in the results dictionary of the Calculator is stored in the engine rkf. Multiple results keys can be specified. This is case sensitive.

Type