Merge pull request #97 from singularitti/numba

Remove `numba` in code

qha/grid_interpolation.py

@@ -11,7 +11,6 @@
 from typing import Optional, Tuple
 
 import numpy as np
-from numba import vectorize, float64
 
 from qha.fitting import polynomial_least_square_fitting, apply_finite_strain_fitting
 from qha.type_aliases import Vector, Matrix

qha/single_configuration.py

@@ -8,7 +8,6 @@
 
 import numpy as np
 from lazy_property import LazyProperty
-from numba import jit, float64, boolean
 
 from qha.statmech import ho_free_energy
 from qha.type_aliases import Scalar, Vector, Matrix, Array3D
@@ -17,7 +16,6 @@
 __all__ = ["free_energy", "HOFreeEnergySampler"]
 
 
-@jit(float64[:](float64, float64[:], float64[:], float64[:, :, :], boolean), cache=True)
 def free_energy(
     temperature: Scalar,
     q_weights: Vector,

qha/statmech.py

@@ -7,7 +7,6 @@
 """
 
 import numpy as np
-from numba import float64, vectorize
 from scipy.constants import physical_constants as pc
 
 import qha.settings

qha/tools.py

@@ -10,7 +10,6 @@
 from typing import Callable, Optional
 
 import numpy as np
-from numba import float64, guvectorize, int64, jit, vectorize
 
 from qha.fitting import polynomial_least_square_fitting
 from qha.grid_interpolation import calculate_eulerian_strain
@@ -109,7 +108,6 @@ def f(x: float) -> float:
     return f
 
 
-@jit(nopython=True, nogil=True, cache=True)
 def find_nearest(array: Vector, value: Scalar) -> int:
     """
     Given an *array* , and given a *value* , returns an index ``j`` such that *value* is between ``array[j]``
@@ -152,7 +150,6 @@ def find_nearest(array: Vector, value: Scalar) -> int:
     return j_low
 
 
-@guvectorize([(float64[:], float64[:], int64[:])], "(m),(n)->(n)")
 def vectorized_find_nearest(array: Vector, values: Vector, result: Vector):
     """
     A vectorized version of function ``find_nearest``.

qha/type_aliases.py

@@ -14,13 +14,14 @@
 .. moduleauthor:: Qi Zhang <[email protected]>
 """
 
-from numba import float64
+from numpy import float64
+from numpy.typing import NDArray
 
 # ===================== What can be exported? =====================
 __all__ = ["Scalar", "Vector", "Matrix", "Array3D", "Array4D"]
 
 Scalar = float64  # 0-dimensional float
-Vector = float64[:]  # 1-dimensional floats
-Matrix = float64[:, :]  # 2-dimensional floats
-Array3D = float64[:, :, :]  # 3-dimensional floats
-Array4D = float64[:, :, :, :]  # 4-dimensional floats
+Vector = NDArray[float64]  # 1-dimensional floats
+Matrix = NDArray[float64]  # 2-dimensional floats
+Array3D = NDArray[float64]  # 3-dimensional floats
+Array4D = NDArray[float64]  # 4-dimensional floats