AI-inspired changes

iodata/prepare.py

@@ -55,7 +55,7 @@ def prepare_unrestricted_aminusb(data: IOData, allow_changes: bool, filename: st
     -------
     data
         The given data object if no conversion took place,
-        or a shallow copy with some new attriubtes.
+        or a shallow copy with some new attributes.
 
     Raises
     ------
@@ -113,7 +113,7 @@ def prepare_segmented(data: IOData, keep_sp: bool, allow_changes: bool, filename
     -------
     data
         The given data object if no conversion took place,
-        or a shallow copy with some new attriubtes.
+        or a shallow copy with some new attributes.
 
     Raises
     ------

iodata/test/test_convert.py

@@ -355,3 +355,11 @@ def test_convert_to_segmented_sp():
     assert_equal(shell3.kinds, ["p"])
     assert_equal(shell3.exponents, obasis0.shells[1].exponents)
     assert_equal(shell3.coeffs, obasis0.shells[1].coeffs[:, 1:])
+
+
+def test_convert_to_segmented_empty():
+    obasis0 = MolecularBasis([], HORTON2_CONVENTIONS, "L2")
+    obasis1 = convert_to_segmented(obasis0, keep_sp=False)
+    assert len(obasis1.shells) == 0
+    obasis2 = convert_to_segmented(obasis0, keep_sp=True)
+    assert len(obasis2.shells) == 0

iodata/test/test_molden.py

@@ -590,12 +590,11 @@ def test_load_molden_f():
     ],
 )
 def test_load_dump_consistency(tmpdir, fn, match, allow_changes):
-    with as_file(files("iodata.test.data").joinpath(fn)) as file_name:
-        if match is None:
-            mol1 = load_one(str(file_name))
-        else:
-            with pytest.warns(LoadWarning, match=match):
-                mol1 = load_one(str(file_name))
+    with ExitStack() as stack:
+        file_name = stack.enter_context(as_file(files("iodata.test.data").joinpath(fn)))
+        if match is not None:
+            stack.enter_context(pytest.warns(LoadWarning, match=match))
+        mol1 = load_one(file_name)
     fn_tmp = os.path.join(tmpdir, "foo.bar")
     if allow_changes:
         with pytest.warns(PrepareDumpWarning):