From 0ab124c1fcf6a11b72a5fc1b07577ef491fedcd2 Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Fri, 22 Nov 2024 11:56:33 -0800 Subject: [PATCH 1/2] chore: add missing docstrings for configs --- .../tools/build/interface/configuration.py | 23 +++++++++++++++++++ 1 file changed, 23 insertions(+) diff --git a/src/py/mat3ra/made/tools/build/interface/configuration.py b/src/py/mat3ra/made/tools/build/interface/configuration.py index 9f863566..9270665b 100644 --- a/src/py/mat3ra/made/tools/build/interface/configuration.py +++ b/src/py/mat3ra/made/tools/build/interface/configuration.py @@ -11,6 +11,18 @@ class InterfaceConfiguration(BaseModel, InMemoryEntity): + """ + Configuration for an interface between two slabs. + + Args: + film_configuration (SlabConfiguration): The configuration of the film slab. + substrate_configuration (SlabConfiguration): The configuration of the substrate slab. + film_termination (Termination): The termination of the film. + substrate_termination (Termination): The termination of the substrate. + distance_z (float): The distance between the film and the substrate in Angstroms. + vacuum (float): The vacuum thickness, in Angstroms. + """ + film_configuration: SlabConfiguration substrate_configuration: SlabConfiguration film_termination: Termination @@ -36,6 +48,17 @@ def _json(self): class TwistedInterfaceConfiguration(BaseConfiguration): + """ + Configuration for creating a twisted interface between two slabs with specified twist angle. + + Args: + film (Material): The film material. + substrate (Material): The substrate material. + twist_angle (float): Twist angle in degrees. + distance_z (float): Vertical distance between layers in Angstroms. + vacuum (float): Vacuum thickness, in Angstroms. + """ + film: Material substrate: Optional[Material] = None twist_angle: float = 0.0 From 5f10743fd4a58c6c294ec12ed3f4930ec139d032 Mon Sep 17 00:00:00 2001 From: VsevolodX <79542055+VsevolodX@users.noreply.github.com> Date: Fri, 22 Nov 2024 16:39:38 -0800 Subject: [PATCH 2/2] chore: add missing docstrings for configs 2 --- .../made/tools/build/perturbation/configuration.py | 9 +++++++++ 1 file changed, 9 insertions(+) diff --git a/src/py/mat3ra/made/tools/build/perturbation/configuration.py b/src/py/mat3ra/made/tools/build/perturbation/configuration.py index 402b4c61..9f47c867 100644 --- a/src/py/mat3ra/made/tools/build/perturbation/configuration.py +++ b/src/py/mat3ra/made/tools/build/perturbation/configuration.py @@ -8,6 +8,15 @@ class PerturbationConfiguration(BaseModel, InMemoryEntity): + """ + Configuration for a geometrical perturbation. + + Args: + material (Material): The Material object. + perturbation_function_holder (PerturbationFunctionHolder): The perturbation function holder. + use_cartesian_coordinates (bool): Whether to use cartesian coordinates + """ + material: Material perturbation_function_holder: Union[ SineWavePerturbationFunctionHolder, PerturbationFunctionHolder