added imports to all __init__.py files

this allows access to ramannoodle's functionality from base package

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

ramannoodle/dataset/__init__.py

@@ -1 +1 @@
-"""Datasets."""
+"""Polarizability datasets."""

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

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

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

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

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

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

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