Add NPY and leave out FURB

iodata/test/test_basis.py

@@ -171,14 +171,11 @@ def test_nbasis1():
 
 
 def test_get_segmented():
+    rng = np.random.default_rng(1)
     obasis0 = MolecularBasis(
         [
-            Shell(
-                0, [0, 1], ["c", "c"], np.random.uniform(0, 1, 5), np.random.uniform(-1, 1, (5, 2))
-            ),
-            Shell(
-                1, [2, 3], ["p", "p"], np.random.uniform(0, 1, 7), np.random.uniform(-1, 1, (7, 2))
-            ),
+            Shell(0, [0, 1], ["c", "c"], rng.uniform(0, 1, 5), rng.uniform(-1, 1, (5, 2))),
+            Shell(1, [2, 3], ["p", "p"], rng.uniform(0, 1, 7), rng.uniform(-1, 1, (7, 2))),
         ],
         CP2K_CONVENTIONS,
         "L2",
@@ -279,7 +276,8 @@ def test_convert_convention_obasis():
     permutation, signs = convert_conventions(obasis, new_convention)
     assert_equal(permutation, [0, 1, 2, 4, 3, 5, 6, 8, 7, 12, 10, 9, 11, 13])
     assert_equal(signs, [-1, -1, 1, -1, 1, -1, 1, -1, 1, 1, 1, 1, -1, -1])
-    vec1 = np.random.uniform(-1, 1, obasis.nbasis)
+    rng = np.random.default_rng(1)
+    vec1 = rng.uniform(-1, 1, obasis.nbasis)
     vec2 = vec1[permutation] * signs
     permutation, signs = convert_conventions(obasis, new_convention, reverse=True)
     vec3 = vec2[permutation] * signs

iodata/test/test_orbitals.py

@@ -78,7 +78,8 @@ def test_restricted_occs():
 
 
 def test_restricted_coeffs():
-    coeffs = np.random.uniform(-1, 1, (7, 5))
+    rng = np.random.default_rng(1)
+    coeffs = rng.uniform(-1, 1, (7, 5))
     with pytest.raises(TypeError):
         MolecularOrbitals("restricted", 3, 3, coeffs=coeffs)
     mo = MolecularOrbitals("restricted", 5, 5, coeffs=coeffs)
@@ -99,7 +100,8 @@ def test_restricted_coeffs():
 
 
 def test_restricted_energies():
-    energies = np.random.uniform(-1, 1, 5)
+    rng = np.random.default_rng(1)
+    energies = rng.uniform(-1, 1, 5)
     with pytest.raises(TypeError):
         MolecularOrbitals("restricted", 3, 3, energies=energies)
     mo = MolecularOrbitals("restricted", 5, 5, energies=energies)
@@ -186,7 +188,8 @@ def test_unrestricted_occs():
 
 
 def test_unrestricted_coeffs():
-    coeffs = np.random.uniform(-1, 1, (7, 8))
+    rng = np.random.default_rng(1)
+    coeffs = rng.uniform(-1, 1, (7, 8))
     with pytest.raises(TypeError):
         MolecularOrbitals("unrestricted", 3, 2, coeffs=coeffs)
     mo = MolecularOrbitals("unrestricted", 5, 3, coeffs=coeffs)
@@ -207,7 +210,8 @@ def test_unrestricted_coeffs():
 
 
 def test_unrestricted_energies():
-    energies = np.random.uniform(-1, 1, 8)
+    rng = np.random.default_rng(1)
+    energies = rng.uniform(-1, 1, 8)
     with pytest.raises(TypeError):
         MolecularOrbitals("unrestricted", 3, 2, energies=energies)
     mo = MolecularOrbitals("unrestricted", 5, 3, energies=energies)
@@ -310,7 +314,8 @@ def test_generalized_occs():
 
 
 def test_generalized_coeffs():
-    coeffs = np.random.uniform(-1, 1, (10, 7))
+    rng = np.random.default_rng(1)
+    coeffs = rng.uniform(-1, 1, (10, 7))
     mo = MolecularOrbitals("generalized", None, None, coeffs=coeffs)
     assert mo.norba is None
     assert mo.norbb is None
@@ -338,7 +343,8 @@ def test_generalized_coeffs():
 
 
 def test_generalized_energies():
-    energies = np.random.uniform(-1, 1, 7)
+    rng = np.random.default_rng(1)
+    energies = rng.uniform(-1, 1, 7)
     mo = MolecularOrbitals("generalized", None, None, energies=energies)
     assert mo.norba is None
     assert mo.norbb is None

pyproject.toml

@@ -56,7 +56,7 @@ target-version = "py39"
 [tool.ruff.lint]
 select = [
     "E", "W", "F", "I", "N", "UP", "B", "BLE", "A", "EXE", "ISC", "ICN", "PIE", "PYI", "PT",
-    "PL", "RUF", "C4", "RSE", "RET", "SLF", "FURB"
+    "PL", "RUF", "C4", "RSE", "RET", "SLF", "NPY"
 ]
 ignore = [
     "PLR0904",  # https://docs.astral.sh/ruff/rules/too-many-public-methods/