ASE input options
*****************


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*.

      You can find examples of suitable calculator.py files (possibly
      requiring additional installations of packages) in
      "$AMSHOME/scripting/scm/external_engines/backends".

"Import"
   Type:
      String

   Default value:
   Description:
      Specify the module and name of a Calculator installed in the
      used Python stack. This is case sensitive.

      Builtin ASE examples:

      ase.calculators.emt.EMT

      Other examples requiring special installations:

      scm.external_engines.backends._psi4.calculator.get_calculator

      scm.external_engines.backends._tblite.calculator.get_calculator

      scm.external_engines.backends._mace.calculator.get_calculator

"Performance"
   Type:
      Multiple Choice

   Default value:
      DFTB

   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, Current, Uv]

      GUI name:
         Python environment

      Description:
         Type of Python environment. If "Conda", set the name or path
         of the environment under "Python%Conda". If "Current", the
         default "python" (or "python.exe" on Windows) command will be
         used. If "Uv", set the path of the project under "Python%Uv".

   "Uv"
      Type:
         String

      Default value:
      Description:
         Path to the uv project. Only used when "Python%Type = Uv".
         You may also define the uv project setting the environment
         variable SCM_ASE_PYTHON_TYPE=uv:path/to/project.

"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.
