From 0e0ac03143f1582b4b3dad20c432bd180f8bf6ff Mon Sep 17 00:00:00 2001
From: Toon Verstraelen <Toon.Verstraelen@UGent.be>
Date: Wed, 10 Jul 2024 11:13:27 +0200
Subject: [PATCH] Add AI test suggestions

---
 iodata/convert.py           | 10 +++++---
 iodata/test/test_convert.py | 49 +++++++++++++++++++++++++++++++------
 2 files changed, 48 insertions(+), 11 deletions(-)

diff --git a/iodata/convert.py b/iodata/convert.py
index 3ac23b60..8fb1cf0f 100644
--- a/iodata/convert.py
+++ b/iodata/convert.py
@@ -74,7 +74,7 @@ def _convert_convention_shell(
 
     """
     if len(conv1) != len(conv2):
-        raise TypeError("conv1 and conv2 must contain the same number of elements.")
+        raise ValueError("conv1 and conv2 must contain the same number of elements.")
     # Get signs from both
     signs1 = [1 - 2 * el1.startswith("-") for el1 in conv1]
     signs2 = [1 - 2 * el2.startswith("-") for el2 in conv2]
@@ -82,11 +82,11 @@ def _convert_convention_shell(
     conv1 = [el1.lstrip("-") for el1 in conv1]
     conv2 = [el2.lstrip("-") for el2 in conv2]
     if len(conv1) != len(set(conv1)):
-        raise TypeError("Argument conv1 contains duplicates.")
+        raise ValueError("Argument conv1 contains duplicates.")
     if len(conv2) != len(set(conv2)):
-        raise TypeError("Argument conv2 contains duplicates.")
+        raise ValueError("Argument conv2 contains duplicates.")
     if set(conv1) != set(conv2):
-        raise TypeError(
+        raise ValueError(
             "Without the minus signs, conv1 and conv2 must contain "
             f"the same elements. Got {conv1} and {conv2}."
         )
@@ -164,6 +164,8 @@ def iter_cart_alphabet(n: int) -> NDArray[int]:
         The angular momentum, i.e. sum of Cartesian powers in this case.
 
     """
+    if n < 0:
+        raise ValueError(f"The angular momentum cannot be negative. Got {n}")
     for nx in range(n, -1, -1):
         for ny in range(n - nx, -1, -1):
             nz = n - nx - ny
diff --git a/iodata/test/test_convert.py b/iodata/test/test_convert.py
index ba977d23..23f0f43e 100644
--- a/iodata/test/test_convert.py
+++ b/iodata/test/test_convert.py
@@ -37,6 +37,7 @@
 def test_convert_convention_shell():
     assert _convert_convention_shell("abc", "cba") == ([2, 1, 0], [1, 1, 1])
     assert _convert_convention_shell(["a", "b", "c"], ["c", "b", "a"]) == ([2, 1, 0], [1, 1, 1])
+    assert _convert_convention_shell([], []) == ([], [])
 
     permutation, signs = _convert_convention_shell(["-a", "b", "c"], ["c", "b", "a"])
     assert permutation == [2, 1, 0]
@@ -73,8 +74,9 @@ def test_convert_convention_shell():
     assert_equal(vec2[permutation] * signs, vec1)
 
 
-def test_convert_convention_obasis():
-    obasis = MolecularBasis(
+@pytest.fixture()
+def obasis() -> MolecularBasis:
+    return MolecularBasis(
         [
             Shell(0, [0], ["c"], np.zeros(3), np.zeros((3, 1))),
             Shell(0, [0, 1], ["c", "c"], np.zeros(3), np.zeros((3, 2))),
@@ -88,6 +90,9 @@ def test_convert_convention_obasis():
         },
         "L2",
     )
+
+
+def test_convert_convention_obasis(obasis: MolecularBasis):
     new_convention = {
         (0, "c"): ["-s"],
         (1, "c"): ["x", "y", "z"],
@@ -104,17 +109,44 @@ def test_convert_convention_obasis():
     assert_equal(vec1, vec3)
 
 
+def test_convert_convention_obasis_empty(obasis: MolecularBasis):
+    with pytest.raises(KeyError):
+        convert_conventions(obasis, {})
+
+
+def test_convert_convention_obasis_invalid(obasis: MolecularBasis):
+    new_convention = {
+        (0, "c"): ["-s"],
+        (1, "c"): ["a", "b", "c"],
+        (2, "p"): ["dc2", "dc1", "dc0", "ds1", "ds2"],
+    }
+    with pytest.raises(ValueError):
+        convert_conventions(obasis, new_convention)
+
+
+def test_convert_convention_obasis_duplicate(obasis: MolecularBasis):
+    new_convention = {
+        (0, "c"): ["-s"],
+        (1, "c"): ["x", "y", "y"],
+        (2, "p"): ["dc2", "dc1", "dc0", "ds1", "ds2"],
+    }
+    with pytest.raises(ValueError):
+        convert_conventions(obasis, new_convention)
+
+
 def test_convert_exceptions():
-    with pytest.raises(TypeError):
+    with pytest.raises(ValueError):
         _convert_convention_shell("abc", "cb")
-    with pytest.raises(TypeError):
+    with pytest.raises(ValueError):
         _convert_convention_shell("abc", "cbb")
-    with pytest.raises(TypeError):
+    with pytest.raises(ValueError):
         _convert_convention_shell("aba", "cba")
-    with pytest.raises(TypeError):
+    with pytest.raises(ValueError):
         _convert_convention_shell(["a", "b", "c"], ["a", "b", "d"])
-    with pytest.raises(TypeError):
+    with pytest.raises(ValueError):
         _convert_convention_shell(["a", "b", "c"], ["a", "b", "-d"])
+    with pytest.raises(ValueError):
+        _convert_convention_shell([1, 2, 3], "cb")
 
 
 def test_iter_cart_alphabet():
@@ -128,6 +160,9 @@ def test_iter_cart_alphabet():
         [0, 1, 1],
         [0, 0, 2],
     ]
+    for angmom in -1, -2, -3:
+        with pytest.raises(ValueError):
+            list(iter_cart_alphabet(angmom))
 
 
 def test_conventions():