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:

Arguments to the function or constructor initializing the Calculator. Give each argument on a separate line. This is case sensitive. Note: Do not perform any Python imports here. Only use Python builtin types. Arguments containing paths must be absolute. Example: cutoff = 3.14 title = ‘my_string’ my_list_arg = [1, 4, 5] options_dictionary = {‘key1’: 11, ‘key2’: 22} my_boolean_flag = True my_path = ‘/this/must/be/an/absolute/path’

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. This file should contain a callable (e.g. function or class) named get_calculator that returns an ASE Calculator and uses the arguments defined in Arguments or ArgumentsFromFile.

Import

Type:

String

Default value:

Description:

Specify the module and name of a Calculator installed in the used Python stack. This is case sensitive. Example: ase.calculators.emt.EMT

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.

Python

Type:

Block

Description:

Specify which Python to run.

Conda

Type:

String

Default value:

Description:

Name of conda environment. Only used when Python%Type = Conda. You may also define the conda environment setting the environment variable SCM_ASE_PYTHON_TYPE=conda:name-of-environment. If the value is an absolute path it will be executed with conda run -p, otherwise it is assumed to be a name of a conda environment that can be executed with conda run -n. The conda executable shell script must exist on your $PATH. To see available environments, run conda env list.

Type

Type:

Multiple Choice

Default value:

amspython

Options:

[amspython, Conda, System]

GUI name:

Python environment

Description:

Type of Python environment. If Conda, set the name or path of the environment under Python%Conda. If System, the default python command will be used.

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.