updating tests for new error handling

openfecli/commands/gather.py

@@ -148,8 +148,7 @@ def legacy_get_type(res_fn:os.PathLike|str)->Literal['vacuum','solvent','complex
         return 'complex'
 
 def _generate_bad_legs_error_message(bad_legs:list[tuple[set[str], tuple[str]]])->str:
-    """Attempt to determine whether the legs belong to a RHFE or RBFE calculation
-    and generate an error message accordingly.
+    """Format output describing failed RBFE or RHFE legs.
 
     Parameters
     ----------

openfecli/tests/commands/test_gather.py

@@ -179,21 +179,6 @@ def test_gather(request, data_fixture, report):
     actual_lines = set(result.stdout_bytes.split(b'\n'))
     assert set(expected.split(b'\n')) == actual_lines
 
-
-@pytest.mark.parametrize('include', ['complex', 'solvent', 'vacuum'])
-def test_generate_bad_legs_error_message(include):
-    expected = {
-        'complex': ("Assuming this is an RBFE", "missing {'solvent'}"),
-        'vacuum': ("Assuming this is an RHFE", "missing {'solvent'}"),
-        'solvent': ("whether this edge belongs to an RBFE or an RHFE",
-                    "'complex'", "'solvent'"),
-    }[include]
-    set_vals = {include}
-    ligpair = ('lig1', 'lig2')
-    msg = _generate_bad_legs_error_message([(set_vals, ligpair)])
-    for string in expected:
-        assert string in msg
-
 class TestGatherFailedEdges:
     @pytest.fixture()
     def results_dir_serial_missing_legs(self, tmpdir)->str:
@@ -217,11 +202,11 @@ def test_missing_leg_error(self, results_dir_serial_missing_legs: str):
 
         assert result.exit_code == 1
         assert isinstance(result.exception, RuntimeError)
-        assert "Unable to determine" in str(result.exception)
-        assert "'lig_ejm_31'" in str(result.exception)
-        assert "'lig_ejm_42'" in str(result.exception)
-        assert "'lig_ejm_46'" in str(result.exception)
-        assert "'lig_jmc_28'" in str(result.exception)
+        assert "Some edge(s) are missing runs" in str(result.exception)
+        assert "('lig_ejm_31', 'lig_ejm_42'): solvent" in str(result.exception)
+        assert "('lig_ejm_46', 'lig_jmc_28'): complex" in str(result.exception)
+        assert "using the --allow-partial flag" in str(result.exception)
+
 
     def test_missing_leg_allow_partial(self, results_dir_serial_missing_legs: str):
         runner = CliRunner()