ASE Keywords

Engine ASE

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
Type

Multiple Choice

Default value

File

Options

[File, Import]

GUI name

Calculator from

Description

Select how to specify which calculator to use.