aiidalab_chemshell.models package¶

Submodules¶

aiidalab_chemshell.models.process module¶

Defines the MVC model for a full ChemShell process.

class aiidalab_chemshell.models.process.ProcessModel(*args: t.Any, **kwargs: t.Any)¶

Bases: HasTraits

Model describing an AiiDA process.

property has_process: bool¶: Return true if a valid process node is associated with the uuid.

property inputs: NodeLinksManager | list¶: Return the inputs for the process.

property outputs: NodeLinksManager | list¶: Return the outputs for teh process.

property process: ProcessNode | None¶: Return the process node for the stored uuid.

process_uuid¶: A trait for unicode strings.

aiidalab_chemshell.models.resources module¶

Defines the MVC model for computational resource configuration for AiiDA.

class aiidalab_chemshell.models.resources.ComputationalResourcesModel(*args: t.Any, **kwargs: t.Any)¶

Bases: HasTraits

Model for the resource setup stage.

code_label¶: A trait for unicode strings.

default_guide = '\n <p>\n Configure the computational resources required to run the ChemShell\n calculation. Additionally, you can provide a label and description for\n the AiiDA process that will be created.\n </p>\n '¶

ncpus¶: An int trait.

process_description¶: A trait for unicode strings.

process_label¶: A trait for unicode strings.

submitted¶: A boolean (True, False) trait.

validate() → bool¶

Validate the model’s inputs.

Returns:: True if all inputs are valid, False otherwise.
Return type:: bool

aiidalab_chemshell.models.results module¶

Defines the MVC model for holding ChemShell results information.

class aiidalab_chemshell.models.results.ResultsModel(*args: t.Any, **kwargs: t.Any)¶

Bases: ProcessModel

MVC results step model.

blocked¶: A boolean (True, False) trait.

aiidalab_chemshell.models.structure module¶

The structure input model for ChemShell input configuration.

class aiidalab_chemshell.models.structure.StructureInputModel(*args: t.Any, **kwargs: t.Any)¶

Bases: HasTraits

Model for structure selection and manipulation.

property has_file: bool¶: True if a raw structure file object has been attached to the model.

property has_structure: bool¶: True if a StructureData object has been attached to the model.

property has_trajectory: bool¶: True if a TrajectoryData object has been attached to the model.

property is_periodic: bool¶: True if the attached StructureData object is a periodic structure.

structure¶

A trait whose value must be an instance of a specified class.

The value can also be an instance of a subclass of the specified class.

Subclasses can declare default classes by overriding the klass attribute

structure_file¶

A trait whose value must be an instance of a specified class.

The value can also be an instance of a subclass of the specified class.

Subclasses can declare default classes by overriding the klass attribute

submitted¶: A boolean (True, False) trait.

trajectory¶

A trait whose value must be an instance of a specified class.

The value can also be an instance of a subclass of the specified class.

Subclasses can declare default classes by overriding the klass attribute

aiidalab_chemshell.models.workflow module¶

Defines the MVC models for ChemShell workflow specification.

class aiidalab_chemshell.models.workflow.ChemShellWorkflowModel(*args: t.Any, **kwargs: t.Any)¶

Bases: HasTraits

The model for setting up a ChemShell workflow.

basis_quality¶

Use a Enum class as model for the data type description. Note that if no default-value is provided, the first enum-value is used as default-value.

# -- SINCE: Python 3.4 (or install backport: pip install enum34)
import enum
from traitlets import HasTraits, UseEnum


class Color(enum.Enum):
    red = 1  # -- IMPLICIT: default_value
    blue = 2
    green = 3


class MyEntity(HasTraits):
    color = UseEnum(Color, default_value=Color.blue)


entity = MyEntity(color=Color.red)
entity.color = Color.green  # USE: Enum-value (preferred)
entity.color = "green"  # USE: name (as string)
entity.color = "Color.green"  # USE: scoped-name (as string)
entity.color = 3  # USE: number (as int)
assert entity.color is Color.green

basis_set¶: A trait for unicode strings.

default_guide = ''¶

force_field¶

A trait whose value must be an instance of a specified class.

The value can also be an instance of a subclass of the specified class.

Subclasses can declare default classes by overriding the klass attribute

functional¶: A trait for unicode strings.

gradients¶: A boolean (True, False) trait.

hessian¶: A boolean (True, False) trait.

mm_theory¶: A trait for unicode strings.

qm_region¶: A trait for unicode strings.

qm_theory¶

Use a Enum class as model for the data type description. Note that if no default-value is provided, the first enum-value is used as default-value.

# -- SINCE: Python 3.4 (or install backport: pip install enum34)
import enum
from traitlets import HasTraits, UseEnum


class Color(enum.Enum):
    red = 1  # -- IMPLICIT: default_value
    blue = 2
    green = 3


class MyEntity(HasTraits):
    color = UseEnum(Color, default_value=Color.blue)


entity = MyEntity(color=Color.red)
entity.color = Color.green  # USE: Enum-value (preferred)
entity.color = "green"  # USE: name (as string)
entity.color = "Color.green"  # USE: scoped-name (as string)
entity.color = 3  # USE: number (as int)
assert entity.color is Color.green

structure_2 = <aiidalab_chemshell.models.structure.StructureInputModel object>¶

submitted¶: A boolean (True, False) trait.

use_dft¶: A boolean (True, False) trait.

use_mm¶: A boolean (True, False) trait.

vibrational_analysis¶: A boolean (True, False) trait.

workflow¶

Use a Enum class as model for the data type description. Note that if no default-value is provided, the first enum-value is used as default-value.

# -- SINCE: Python 3.4 (or install backport: pip install enum34)
import enum
from traitlets import HasTraits, UseEnum


class Color(enum.Enum):
    red = 1  # -- IMPLICIT: default_value
    blue = 2
    green = 3


class MyEntity(HasTraits):
    color = UseEnum(Color, default_value=Color.blue)


entity = MyEntity(color=Color.red)
entity.color = Color.green  # USE: Enum-value (preferred)
entity.color = "green"  # USE: name (as string)
entity.color = "Color.green"  # USE: scoped-name (as string)
entity.color = 3  # USE: number (as int)
assert entity.color is Color.green

Module contents¶

Module defining the various MVS models used in the UI interface.