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.