Fix compatibility issues with latest version of dependencies

.pre-commit-config.yaml

@@ -25,7 +25,7 @@ repos:
   hooks:
     - id: remove-crlf
 - repo: https://github.com/astral-sh/ruff-pre-commit
-  rev: v0.4.9
+  rev: v0.4.10
   hooks:
     - id: ruff-format
     - id: ruff

src/denspart/adapters/gpaw.py

@@ -23,7 +23,7 @@
 import numpy as np
 from ase.units import Bohr
 from gpaw import restart
-from gpaw.utilities import unpack2
+from gpaw.utilities import unpack_density
 from grid.atomgrid import AtomGrid
 from grid.onedgrid import OneDGrid
 from grid.rtransform import HyperbolicRTransform
@@ -216,11 +216,11 @@ def get_atomic_grid_data(calc):
 
         atom_data = {}
         if calc.wfs.nspins == 1:
-            atom_data["dm"] = unpack2(calc.density.D_asp.get(iatom)[0])[order][:, order]
+            atom_data["dm"] = unpack_density(calc.density.D_asp.get(iatom)[0])[order][:, order]
         else:
             # spin-summed and spin-difference atomic density matrices.
-            dma = unpack2(calc.density.D_asp.get(iatom)[0])[order][:, order]
-            dmb = unpack2(calc.density.D_asp.get(iatom)[1])[order][:, order]
+            dma = unpack_density(calc.density.D_asp.get(iatom)[0])[order][:, order]
+            dmb = unpack_density(calc.density.D_asp.get(iatom)[1])[order][:, order]
             atom_data["dm"] = dma + dmb
             atom_data["spindm"] = dma - dmb
         assert atom_data["dm"].shape == (setup.ni, setup.ni)

src/denspart/adapters/test/test_horton3.py

@@ -19,11 +19,10 @@
 """Test the input preparation with HORTON3 modules."""
 
 import os
-from importlib import resources
+from importlib.resources import as_file, files
 
 import numpy as np
 import pytest
-from iodata.utils import FileFormatWarning
 from numpy.testing import assert_allclose
 
 from ..horton3 import main
@@ -118,12 +117,10 @@
 
 @pytest.mark.parametrize("fn_wfn", FILENAMES)
 def test_from_horton3_density(fn_wfn, tmpdir):
-    with resources.path("iodata.test.data", fn_wfn) as fn_full:
+    with as_file(files("iodata.test.data").joinpath(fn_wfn)) as fn_full:
         fn_density = os.path.join(tmpdir, "density.npz")
-        with pytest.warns(None) as record:
+        with pytest.warns():
             main([str(fn_full), fn_density])
-        if len(record) == 1:
-            assert issubclass(record[0].category, FileFormatWarning)
         assert os.path.isfile(fn_density)
         data = dict(np.load(fn_density))
 
@@ -133,12 +130,10 @@ def test_from_horton3_density(fn_wfn, tmpdir):
 
 @pytest.mark.parametrize("fn_wfn", ["hf_sto3g.fchk", "water_sto3g_hf_g03.fchk"])
 def test_from_horton3_all(fn_wfn, tmpdir):
-    with resources.path("iodata.test.data", fn_wfn) as fn_full:
+    with as_file(files("iodata.test.data").joinpath(fn_wfn)) as fn_full:
         fn_density = os.path.join(tmpdir, "density.npz")
-        with pytest.warns(None) as record:
+        with pytest.warns():
             main([str(fn_full), fn_density, "-s", "-g", "-o"])
-        if len(record) == 1:
-            assert issubclass(record[0].category, FileFormatWarning)
         assert os.path.isfile(fn_density)
         data = dict(np.load(fn_density))