Replace numba.vectorize with numpy.vectorize

MineralsCloud · Oct 21, 2023 · 26c00d2 · 26c00d2
1 parent c73d6cb
commit 26c00d2
Show file tree

Hide file tree

Showing 4 changed files with 47 additions and 47 deletions.
diff --git a/qha/grid_interpolation.py b/qha/grid_interpolation.py
@@ -26,7 +26,7 @@
 ]
 
 
-@vectorize([float64(float64, float64)], nopython=True)
+@np.vectorize
 def calculate_eulerian_strain(v0, vs):
     """
     Calculate the Eulerian strain (:math:`f`s) of a given volume vector *vs* with respect to a reference volume *v0*,
@@ -43,7 +43,7 @@ def calculate_eulerian_strain(v0, vs):
     return 1 / 2 * ((v0 / vs) ** (2 / 3) - 1)
 
 
-@vectorize([float64(float64, float64)], nopython=True)
+@np.vectorize
 def from_eulerian_strain(v0, fs):
     """
     Calculate the corresponding volumes :math:`V`s from a vector of given Eulerian strains (*fs*)

diff --git a/qha/statmech.py b/qha/statmech.py
@@ -41,7 +41,7 @@
 }[qha.settings.energy_unit]
 
 
-@vectorize([float64(float64, float64)], nopython=True, target="parallel", cache=True)
+@np.vectorize
 def ho_free_energy(temperature, frequency):
     """
     Calculate Helmholtz free energy of a single harmonic oscillator at a specific temperature.
@@ -60,7 +60,7 @@ def ho_free_energy(temperature, frequency):
     return 1 / 2 * hw + kt * np.log(1 - np.exp(-hw / kt))
 
 
-@vectorize([float64(float64, float64)], nopython=True, target="parallel", cache=True)
+@np.vectorize
 def subsystem_partition_function(temperature, frequency):
     """
     Calculate the subsystem partition function of a single harmonic oscillator at a specific temperature.
@@ -78,7 +78,7 @@ def subsystem_partition_function(temperature, frequency):
     return np.exp(x / 2) / (1 - np.exp(x))
 
 
-@vectorize([float64(float64, float64)], nopython=True, target="parallel", cache=True)
+@np.vectorize
 def log_subsystem_partition_function(temperature, frequency):
     """
     Calculate the natural logarithm of the subsystem partition function of a single harmonic oscillator

diff --git a/qha/tools.py b/qha/tools.py
@@ -46,7 +46,7 @@ def lagrange4(xs: Vector, ys: Vector) -> Callable[[float], float]:
     x0, x1, x2, x3 = xs
     y0, y1, y2, y3 = ys
 
-    @vectorize(["float64(float64)"], target="parallel")
+    @np.vectorize
     def f(x: float) -> float:
         """
         A helper function that only does the evaluation.
@@ -92,7 +92,7 @@ def lagrange3(xs: Vector, ys: Vector) -> Callable[[float], float]:
     x0, x1, x2 = xs
     y0, y1, y2 = ys
 
-    @vectorize(["float64(float64)"], target="parallel")
+    @np.vectorize
     def f(x: float) -> float:
         """
         A helper function that only does the evaluation.