from __future__ import annotations
from pathlib import Path
from typing import Iterable, Literal, Sequence
from scm.pisa.block import DriverBlock,EngineBlock,FixedBlock,FreeBlock,InputBlock
from scm.pisa.key import BoolKey,FloatKey,FloatListKey,IntKey,IntListKey,MultipleChoiceKey,PathStringKey,StringKey,BoolType
[docs]class ASE(EngineBlock):
r"""
:ivar AllASEResults: Return all ASE results that are not also part of AMSResults. These values can be found in ase.rkf without any unit conversions.
:vartype AllASEResults: BoolType | BoolKey
:ivar ArgumentsFromFile: Specify the path to a yaml or python file defining the arguments to the function or class defined in `Calculator` or `Callable`.
:vartype ArgumentsFromFile: str | Path | StringKey
:ivar File: 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``.
:vartype File: str | Path | StringKey
:ivar Import: 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
:vartype Import: str | StringKey
:ivar Performance: Choose which option most accurately corresponds to how long a calculation with the calculator takes.
:vartype Performance: Literal["Fast", "ForceField", "DFTB", "DFT", "Slow"]
:ivar Results: 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.
:vartype Results: str | StringKey
:ivar Type: Select how to specify which calculator to use.
:vartype Type: Literal["File", "Import"]
:ivar Arguments: 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'
:vartype Arguments: str | Sequence[str] | FreeBlock
:ivar Python: Specify which Python to run.
:vartype Python: ASE._Python
"""
[docs] class _Arguments(FreeBlock):
r"""
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'
"""
def __post_init__(self):
pass
[docs] class _Python(FixedBlock):
r"""
Specify which Python to run.
:ivar Conda: 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``.
:vartype Conda: str | StringKey
:ivar Type: 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.
:vartype Type: Literal["amspython", "Conda", "Current"]
"""
def __post_init__(self):
self.Conda: str | StringKey = StringKey(name='Conda', comment='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.\n\nIf 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``.\n\nThe ``conda`` executable shell script must exist on your ``$PATH``. To see available environments, run ``conda env list``.', default='')
self.Type: Literal["amspython", "Conda", "Current"] = MultipleChoiceKey(name='Type', comment='Type of Python environment. If ``Conda``, set the name or path of the environment under ``Python%Conda``. If ``Current``, the default ``python`` (or ``python.exe`` on Windows) command will be used.', gui_name='Python environment:', default='amspython', choices=['amspython', 'Conda', 'Current'])
def __post_init__(self):
self.AllASEResults: BoolType | BoolKey = BoolKey(name='AllASEResults', comment='Return all ASE results that are not also part of AMSResults. These values can be found in ase.rkf without any unit conversions.', gui_name='All ASE results', default=True)
self.ArgumentsFromFile: str | Path | StringKey = PathStringKey(name='ArgumentsFromFile', comment='Specify the path to a yaml or python file defining the arguments to the function or class defined in `Calculator` or `Callable`.', default='', ispath=True)
self.File: str | Path | StringKey = PathStringKey(name='File', comment='Specify the path to a Python file. This file should contain a callable (e.g. function or class) named `get_calculator` that returns an ASE Calculator and uses the arguments defined in `Arguments` or `ArgumentsFromFile`.\n\nYou can find examples of suitable calculator.py files (possibly requiring additional installations of packages) in ``$AMSHOME/scripting/scm/external_engines/backends``.', default='', ispath=True)
self.Import: str | StringKey = StringKey(name='Import', comment='Specify the module and name of a Calculator installed in the used Python stack. This is case sensitive.\n\nBuiltin ASE examples:\nase.calculators.emt.EMT\n\nOther examples requiring special installations:\nscm.external_engines.backends._psi4.calculator.get_calculator\nscm.external_engines.backends._tblite.calculator.get_calculator\nscm.external_engines.backends._mace.calculator.get_calculator', default='')
self.Performance: Literal["Fast", "ForceField", "DFTB", "DFT", "Slow"] = MultipleChoiceKey(name='Performance', comment='Choose which option most accurately corresponds to how long a calculation with the calculator takes.', default='DFTB', choices=['Fast', 'ForceField', 'DFTB', 'DFT', 'Slow'])
self.Results: str | StringKey = StringKey(name='Results', comment='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.', unique=False)
self.Type: Literal["File", "Import"] = MultipleChoiceKey(name='Type', comment='Select how to specify which calculator to use.', gui_name='Calculator from:', default='File', choices=['File', 'Import'])
self.Arguments: str | Sequence[str] | FreeBlock = self._Arguments(name='Arguments', comment="Arguments to the function or constructor initializing the Calculator. Give each argument on a separate line. This is case sensitive.\n\nNote: Do not perform any Python imports here. Only use Python builtin types. Arguments containing paths must be absolute. \n\nExample:\ncutoff = 3.14\ntitle = 'my_string'\nmy_list_arg = [1, 4, 5]\noptions_dictionary = {'key1': 11, 'key2': 22}\nmy_boolean_flag = True\nmy_path = '/this/must/be/an/absolute/path'", gui_type='-height 5')
self.Python: ASE._Python = self._Python(name='Python', comment='Specify which Python to run.')
