From 7844905495814f43b2d964aeb20221701cb8595d Mon Sep 17 00:00:00 2001 From: wolearyc Date: Sun, 22 Sep 2024 20:13:15 -0700 Subject: [PATCH] added imports to all __init__.py files this allows access to ramannoodle's functionality from base package --- ramannoodle/__init__.py | 11 +++++++++++ ramannoodle/dataset/__init__.py | 2 +- ramannoodle/dataset/torch/__init__.py | 6 +++++- ramannoodle/dynamics/__init__.py | 4 ++++ ramannoodle/io/__init__.py | 5 +++++ ramannoodle/pmodel/__init__.py | 4 ++++ ramannoodle/pmodel/torch/__init__.py | 5 +++++ ramannoodle/spectrum/__init__.py | 7 +++++++ ramannoodle/structure/__init__.py | 11 +++++++++++ 9 files changed, 53 insertions(+), 2 deletions(-) diff --git a/ramannoodle/__init__.py b/ramannoodle/__init__.py index c91ab00..e4f2d19 100644 --- a/ramannoodle/__init__.py +++ b/ramannoodle/__init__.py @@ -1 +1,12 @@ """Facilitates calculation of Raman spectra from first principles calculations.""" + +# flake8: noqa: F401 +from ramannoodle import exceptions +from ramannoodle import constants +from ramannoodle import spectrum +from ramannoodle import io +from ramannoodle import structure +from ramannoodle import pmodel +from ramannoodle import dynamics +from ramannoodle import dataset +from ramannoodle import abstract diff --git a/ramannoodle/dataset/__init__.py b/ramannoodle/dataset/__init__.py index b1ae79a..8acb998 100644 --- a/ramannoodle/dataset/__init__.py +++ b/ramannoodle/dataset/__init__.py @@ -1 +1 @@ -"""Datasets.""" +"""Polarizability datasets.""" diff --git a/ramannoodle/dataset/torch/__init__.py b/ramannoodle/dataset/torch/__init__.py index ee78bf7..4c5bef8 100644 --- a/ramannoodle/dataset/torch/__init__.py +++ b/ramannoodle/dataset/torch/__init__.py @@ -1 +1,5 @@ -"""Torch datasets.""" +"""Polarizability dataset for pytorch.""" + +# flake8: noqa: F401 +from ramannoodle.dataset.torch.dataset import PolarizabilityDataset +from ramannoodle.dataset.torch import utils diff --git a/ramannoodle/dynamics/__init__.py b/ramannoodle/dynamics/__init__.py index 666956e..8be830a 100644 --- a/ramannoodle/dynamics/__init__.py +++ b/ramannoodle/dynamics/__init__.py @@ -1 +1,5 @@ """Classes representing atomic motions, for example phonons and trajectories.""" + +# flake8: noqa: F401 +from ramannoodle.dynamics.phonon import Phonons +from ramannoodle.dynamics.trajectory import Trajectory diff --git a/ramannoodle/io/__init__.py b/ramannoodle/io/__init__.py index 69ed6e0..377d219 100644 --- a/ramannoodle/io/__init__.py +++ b/ramannoodle/io/__init__.py @@ -1 +1,6 @@ """Functions for interacting with files used and produced by DFT codes.""" + +# flake8: noqa: F401 +from ramannoodle.io import generic +from ramannoodle.io import vasp +from ramannoodle.io import utils diff --git a/ramannoodle/pmodel/__init__.py b/ramannoodle/pmodel/__init__.py index f6857f7..0df2cdb 100644 --- a/ramannoodle/pmodel/__init__.py +++ b/ramannoodle/pmodel/__init__.py @@ -1 +1,5 @@ """Classes for various polarizability models.""" + +# flake8: noqa: F401 +from ramannoodle.pmodel.art import ARTModel +from ramannoodle.pmodel.interpolation import InterpolationModel diff --git a/ramannoodle/pmodel/torch/__init__.py b/ramannoodle/pmodel/torch/__init__.py index a016526..6cc4f6f 100644 --- a/ramannoodle/pmodel/torch/__init__.py +++ b/ramannoodle/pmodel/torch/__init__.py @@ -1 +1,6 @@ """Modules for polarizability models implemented with PyTorch.""" + +# flake8: noqa: F401 +from ramannoodle.pmodel.torch.gnn import PotGNN +from ramannoodle.pmodel.torch.train import train_single_epoch +from ramannoodle.pmodel.torch import utils diff --git a/ramannoodle/spectrum/__init__.py b/ramannoodle/spectrum/__init__.py index 604c6cd..c4dd272 100644 --- a/ramannoodle/spectrum/__init__.py +++ b/ramannoodle/spectrum/__init__.py @@ -1 +1,8 @@ """Classes and functions for calculating and manipulating spectra.""" + +# flake8: noqa: F401 +from ramannoodle.spectrum.raman import ( + PhononRamanSpectrum, + MDRamanSpectrum, +) +from ramannoodle.spectrum import utils diff --git a/ramannoodle/structure/__init__.py b/ramannoodle/structure/__init__.py index 1c1379b..22c5ec8 100644 --- a/ramannoodle/structure/__init__.py +++ b/ramannoodle/structure/__init__.py @@ -1 +1,12 @@ """Classes and functions for atomic structures and structural symmetries.""" + +# flake8: noqa: F401 +from ramannoodle.structure.reference import ReferenceStructure +from ramannoodle.structure.displace import ( + write_ast_displaced_structures, + get_ast_displaced_positions, + write_displaced_structures, + get_displaced_positions, +) +from ramannoodle.structure import symmetry_utils +from ramannoodle.structure import utils