Source code for scm.input_classes.engines.external

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 External(EngineBlock):
    r"""
    
    
    :ivar Execute: The command to execute to run the external engine. The command is executed in a temporary subdirectory to the results directory.
    :vartype Execute: str | StringKey
    :ivar ExecuteAtEnd: The command to execute after the last calculation (e.g. after the final step of a geometry optimization). This can, for example, be used to run a custom analysis tool, or to stop a background process. The command is executed in the results directory.
    :vartype ExecuteAtEnd: str | StringKey
    :ivar InputDefinition: The JSON file containing the definition of the input for the external engine.
    :vartype InputDefinition: str | Path | StringKey
    :ivar Input: The text input of the engine. This has to match with the JSON input definition set with the InputDefinition keyword.
    :vartype Input: str | Sequence[str] | FreeBlock
    :ivar Supports: Specifies the capabilities of the external engine.
    :vartype Supports: External._Supports
    """
[docs]    class _Input(InputBlock):
        r"""
        The text input of the engine. This has to match with the JSON input definition set with the InputDefinition keyword.
        
        """
        def __post_init__(self):
            pass
[docs]    class _Supports(FixedBlock):
        r"""
        Specifies the capabilities of the external engine.
        
        :ivar DipoleMoment: Whether the external engine can calculate dipole moments.
        :vartype DipoleMoment: BoolType | BoolKey
        :ivar NonSpecificSystems: Whether the engine can handle calculating any system in any order, or if it is restricted to a single system and only supports changes in the geometry. Engines that only handle a specific system can not be used for tasks such as GCMC, MD calculations with insertions (molecule gun), or numerical phonon calculations.
        :vartype NonSpecificSystems: BoolType | BoolKey
        :ivar PeriodicityBulk: Whether the external engine supports 3D periodic systems.
        :vartype PeriodicityBulk: BoolType | BoolKey
        :ivar PeriodicityChain: Whether the external engine supports 1D periodic systems, i.e. chains.
        :vartype PeriodicityChain: BoolType | BoolKey
        :ivar PeriodicityNone: Whether the external engine supports non-periodic systems, i.e. molecules.
        :vartype PeriodicityNone: BoolType | BoolKey
        :ivar PeriodicitySlab: Whether the external engine supports 2D periodic systems, i.e. slabs.
        :vartype PeriodicitySlab: BoolType | BoolKey
        """
        def __post_init__(self):
            self.DipoleMoment: BoolType | BoolKey = BoolKey(name='DipoleMoment', comment='Whether the external engine can calculate dipole moments.', default=True)
            self.NonSpecificSystems: BoolType | BoolKey = BoolKey(name='NonSpecificSystems', comment='Whether the engine can handle calculating any system in any order, or if it is restricted to a single system and only supports changes in the geometry. Engines that only handle a specific system can not be used for tasks such as GCMC, MD calculations with insertions (molecule gun), or numerical phonon calculations.', default=True)
            self.PeriodicityBulk: BoolType | BoolKey = BoolKey(name='PeriodicityBulk', comment='Whether the external engine supports 3D periodic systems.', default=True)
            self.PeriodicityChain: BoolType | BoolKey = BoolKey(name='PeriodicityChain', comment='Whether the external engine supports 1D periodic systems, i.e. chains.', default=True)
            self.PeriodicityNone: BoolType | BoolKey = BoolKey(name='PeriodicityNone', comment='Whether the external engine supports non-periodic systems, i.e. molecules.', default=True)
            self.PeriodicitySlab: BoolType | BoolKey = BoolKey(name='PeriodicitySlab', comment='Whether the external engine supports 2D periodic systems, i.e. slabs.', default=True)
    def __post_init__(self):
        self.Execute: str | StringKey = StringKey(name='Execute', comment='The command to execute to run the external engine. The command is executed in a temporary subdirectory to the results directory.')
        self.ExecuteAtEnd: str | StringKey = StringKey(name='ExecuteAtEnd', comment='The command to execute after the last calculation (e.g. after the final step of a geometry optimization). This can, for example, be used to run a custom analysis tool, or to stop a background process. The command is executed in the results directory.')
        self.InputDefinition: str | Path | StringKey = PathStringKey(name='InputDefinition', comment='The JSON file containing the definition of the input for the external engine.', ispath=True)
        self.Input: str | Sequence[str] | FreeBlock = self._Input(name='Input', comment='The text input of the engine. This has to match with the JSON input definition set with the InputDefinition keyword.', header=True)
        self.Supports: External._Supports = self._Supports(name='Supports', comment='Specifies the capabilities of the external engine.')