Update import-resources API, fixing #173

doc/table_onedgrids.csv

@@ -8,6 +8,6 @@ Grid;Domain;:math:`x_i`;:math:`w_i`
 :func:`Tanh Sinh<grid.onedgrid.TanhSinh>`;:math:`[-1,1]`;:math:`\tanh\left( \frac{\pi}{2} \sinh(i\delta) \right)`;:math:`\frac{\frac{\pi}{2}\delta \cosh(i\delta)}{\cosh^2(\frac{\pi}{2}\sinh(i\delta))}`
 :func:`Simpson<grid.onedgrid.Simpson>`;:math:`[-1,1]`;:math:`-1 + 2 \left(\frac{i-1}{N_{pts}-1}\right)`;:math:`w_i = 2 / (3(N - 1)) \text{ if } i = 0, \quad  8 / (3(N - 1)) \text{ if } i \geq 1 \text{ and is odd}, \quad 4 / (3(N - 1)) \text{ if } i \geq 2 \text{ and is even}.`
 :func:`MidPoint<grid.onedgrid.MidPoint>`;:math:`[-1,1]`;:math:`-1 + \frac{2i + 1}{N_{pts}}`;:math:`\frac{2}{n}`
-:func:`Clenshow-Curtis<grid.onedgrid.ClenshawCurtis>`;:math:`[-1,1]`;:math:`\cos (\pi (i - 1) / (N_{pts} - 1))`;:math:`w_i = \frac{c_k}{n} \bigg(1 - \sum_{j=1}^{\lfloor n/2 \rfloor} \frac{b_j}{4j^2 - 1} \cos(2j\theta_i) \bigg), \quad  b_j =  1 \text{ if } j = n/2, \quad 2  \text{ if } j < n/2, \quad  c_j = 1  \text{ if } k \in \{0, n\}, \quad  2  \text{ else}`
+:func:`Clenshaw-Curtis<grid.onedgrid.ClenshawCurtis>`;:math:`[-1,1]`;:math:`\cos (\pi (i - 1) / (N_{pts} - 1))`;:math:`w_i = \frac{c_k}{n} \bigg(1 - \sum_{j=1}^{\lfloor n/2 \rfloor} \frac{b_j}{4j^2 - 1} \cos(2j\theta_i) \bigg), \quad  b_j =  1 \text{ if } j = n/2, \quad 2  \text{ if } j < n/2, \quad  c_j = 1  \text{ if } k \in \{0, n\}, \quad  2  \text{ else}`
 :func:`Fejer First<grid.onedgrid.FejerFirst>`;:math:`(-1,1)`;:math:`\cos\bigg(\frac{(2i - 1)\pi}{2N_{pts}}\bigg)`;:math:`\frac{2}{n}\bigg(1 - 2 \sum_{j=1}^{\lfloor n/2 \rfloor} \frac{\cos(2j \theta_j)}{4 j^2 - 1} \bigg)`
 :func:`Fejer Second<grid.onedgrid.FejerSecond>`;:math:`(-1,1)`;:math:`\cos(i \pi / N_{pts})`;:math:`\frac{4 \sin(\theta_i)}{n} \sum_{j=1}^{\lfloor n/2 \rfloor} \frac{\sin(2j - 1)\theta_i}{2j - 1}`

src/grid/angular.py

@@ -68,7 +68,7 @@
 from bisect import bisect_left
 
 import numpy as np
-from importlib_resources import path
+from importlib_resources import files
 
 from grid.basegrid import Grid
 
@@ -554,8 +554,7 @@ def _load_precomputed_angular_grid(degree: int, size: int, use_spherical: bool):
             raise ValueError(f"Given size={size} is not supported, choose from {npoints}")
         # load npz file corresponding to the given degree & size
         filename = f"{type}_{degree}_{size}.npz"
-        with path(file_path, filename) as npz_file:
-            data = np.load(npz_file)
+        data = np.load(files(file_path).joinpath(filename))
         if len(data["weights"]) == 1:
             return data["points"], np.ones(len(data["points"])) * data["weights"]
         return data["points"], data["weights"]

src/grid/atomgrid.py

@@ -22,7 +22,7 @@
 from typing import Union
 
 import numpy as np
-from importlib_resources import path
+from importlib_resources import files
 from scipy.interpolate import CubicSpline
 from scipy.spatial.transform import Rotation as R
 
@@ -173,11 +173,10 @@ def from_preset(
         center = np.zeros(3, dtype=float) if center is None else np.asarray(center, dtype=float)
         cls._input_type_check(rgrid, center)
         # load radial points and
-        with path("grid.data.prune_grid", f"prune_grid_{preset}.npz") as npz_file:
-            data = np.load(npz_file)
-            # load predefined_radial sectors and num_of_points in each sectors
-            rad = data[f"{atnum}_rad"]
-            npt = data[f"{atnum}_npt"]
+        data = np.load(files("grid.data.prune_grid").joinpath(f"prune_grid_{preset}.npz"))
+        # load predefined_radial sectors and num_of_points in each sectors
+        rad = data[f"{atnum}_rad"]
+        npt = data[f"{atnum}_npt"]
 
         degs = AngularGrid.convert_angular_sizes_to_degrees(npt, use_spherical)
         rad_degs = AtomGrid._find_l_for_rad_list(rgrid.points, rad, degs)

src/grid/hirshfeld.py

@@ -21,7 +21,7 @@
 
 
 import numpy as np
-from importlib_resources import path
+from importlib_resources import files
 from scipy.interpolate import CubicSpline
 
 
@@ -34,8 +34,7 @@ def __init__(self):
     @staticmethod
     def _load_npz_proatom(num):
         """Return radial grid points and neutral density for a given atomic number."""
-        with path("grid.data.proatoms", f"a{num:03d}.npz") as fname:
-            data = np.load(fname)
+        data = np.load(files("grid.data.proatoms").joinpath(f"a{num:03d}.npz"))
         return data["r"], data["dn"]
 
     @staticmethod