Fixes after new versions of dependencies (#23)

rxn4chemistry · Jul 13, 2023 · 45a7a75 · 45a7a75
1 parent 1cd9b9c
commit 45a7a75
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Showing 2 changed files with 4 additions and 4 deletions.
diff --git a/setup.cfg b/setup.cfg
@@ -21,7 +21,7 @@ zip_safe = False
 include_package_data = True
 install_requires =
     attrs>=21.2.0
-    click>=7.0
+    click>=7.0,<8.1.4
     rxn-utils>=1.1.9
 
 [options.packages.find]

diff --git a/tests/test_multicomponent_smiles.py b/tests/test_multicomponent_smiles.py
@@ -54,11 +54,11 @@ def test_canonicalize_multicomponent_smiles() -> None:
 
     # with fragment bond; may fail if fragment bond not specified
     assert (
-        canonicalize_multicomponent_smiles("C.[Na+]~[H-].O", fragment_bond="~")
-        == "C.[H-]~[Na+].O"
+        canonicalize_multicomponent_smiles("C.[H-]~[F-]~[Mg+2].O", fragment_bond="~")
+        == "C.[F-]~[H-]~[Mg+2].O"
     )
     with pytest.raises(InvalidSmiles):
-        _ = canonicalize_multicomponent_smiles("C.[Na+]~[H-].O")
+        _ = canonicalize_multicomponent_smiles("C.[H-]~[F-]~[Mg+2].O")
 
     # possibility to check valence or not
     assert (