moved abstract classes to their own file

this should help avoid circular imports

cspell.json

@@ -55,6 +55,7 @@
         "outcars",
         "pathify",
         "phonopy",
+        "pmodel",
         "polarizabilities",
         "POSCAR",
         "POTCAR",

ramannoodle/spectrum/abstract.py → ramannoodle/abstract.py

@@ -1,11 +1,34 @@
-"""Abstract spectra."""
+"""Abstract classes."""
 
 from abc import ABC, abstractmethod
 
+
 import numpy as np
 from numpy.typing import NDArray
 
 
+class PolarizabilityModel(ABC):  # pylint: disable=too-few-public-methods
+    """Abstract polarizability model."""
+
+    @abstractmethod
+    def calc_polarizabilities(
+        self, positions_batch: NDArray[np.float64]
+    ) -> NDArray[np.float64]:
+        """Return estimated polarizabilities for a batch of fractional positions.
+
+        Parameters
+        ----------
+        positions_batch
+            (fractional) Array with shape (S,N,3) where S is the number of samples
+            and N is the number of atoms.
+
+        Returns
+        -------
+        :
+            Array with shape (S,3,3).
+        """
+
+
 class RamanSpectrum(ABC):  # pylint: disable=too-few-public-methods
     """Abstract class for Raman spectra."""
 
@@ -42,3 +65,19 @@ def measure(  # pylint: disable=too-many-arguments
             #. intensities -- (arbitrary units) Array with shape (M,).
 
         """
+
+
+class Dynamics(ABC):  # pylint: disable=too-few-public-methods
+    """Abstract class for atomic dynamics."""
+
+    @abstractmethod
+    def get_raman_spectrum(
+        self, polarizability_model: PolarizabilityModel
+    ) -> RamanSpectrum:
+        """Calculate a raman spectrum using a polarizability model.
+
+        Parameters
+        ----------
+        polarizability_model
+            Must be compatible with the dynamics.
+        """

ramannoodle/dynamics/phonon.py

@@ -3,9 +3,9 @@
 import numpy as np
 from numpy.typing import NDArray
 
-from ramannoodle.dynamics.abstract import Dynamics
+from ramannoodle.abstract import Dynamics
 from ramannoodle.constants import RAMAN_TENSOR_CENTRAL_DIFFERENCE
-from ramannoodle.pmodel.abstract import PolarizabilityModel
+from ramannoodle.abstract import PolarizabilityModel
 from ramannoodle.spectrum.raman import PhononRamanSpectrum
 from ramannoodle.exceptions import verify_ndarray_shape
 

ramannoodle/dynamics/trajectory.py

@@ -6,8 +6,8 @@
 import numpy as np
 from numpy.typing import NDArray
 
-from ramannoodle.dynamics.abstract import Dynamics
-from ramannoodle.pmodel.abstract import PolarizabilityModel
+from ramannoodle.abstract import Dynamics
+from ramannoodle.abstract import PolarizabilityModel
 from ramannoodle.exceptions import verify_ndarray_shape, get_type_error
 from ramannoodle.spectrum.raman import MDRamanSpectrum
 from ramannoodle.structure.utils import apply_pbc

ramannoodle/pmodel/interpolation.py

@@ -15,7 +15,7 @@
 from scipy.interpolate import make_interp_spline, BSpline
 
 from ramannoodle.constants import ANSICOLORS
-from ramannoodle.pmodel.abstract import PolarizabilityModel
+from ramannoodle.abstract import PolarizabilityModel
 from ramannoodle.structure.utils import calc_displacement
 from ramannoodle.structure.symmetry_utils import (
     is_orthogonal_to_all,

ramannoodle/pmodel/torch/gnn.py

@@ -15,7 +15,7 @@
     UserError,
     verify_ndarray_shape,
 )
-from ramannoodle.pmodel.abstract import PolarizabilityModel
+from ramannoodle.abstract import PolarizabilityModel
 
 try:
     import torch

ramannoodle/spectrum/raman.py

@@ -5,7 +5,7 @@
 
 from ramannoodle.exceptions import get_type_error, verify_ndarray_shape
 from ramannoodle.constants import BOLTZMANN_CONSTANT
-from ramannoodle.spectrum.abstract import RamanSpectrum
+from ramannoodle.abstract import RamanSpectrum
 
 from ramannoodle.spectrum.utils import calc_signal_spectrum