Add more output tests #202
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WalkthroughThis pull request modifies the tests in Changes
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Actionable comments posted: 1
🧹 Nitpick comments (1)
tests/test_output.py (1)
176-176: Enhance test coverage by verifying specific keys.Instead of just checking the number of keys, consider verifying the presence of specific expected keys in
output_dict["generic"].- self.assertEqual(len(output_dict["generic"].keys()), 8) + expected_keys = {"steps", "natoms", "energy_pot", "energy_tot", "volume", "temperature", "positions", "forces"} + self.assertEqual(set(output_dict["generic"].keys()), expected_keys)
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tests/test_output.py(2 hunks)
🔇 Additional comments (1)
tests/test_output.py (1)
119-119:❓ Verification inconclusive
Verify the impact of removing UnfoldingPrism.
The change from
UnfoldingPrism(s.cell)toNonemight affect how coordinates are transformed. Please verify that this change is intentional and doesn't impact the test's validity.Run this script to check if
_parse_dumpbehaves consistently with and without the prism:
🏁 Script executed:
#!/bin/bash # Description: Search for all usages of _parse_dump to understand the expected behavior with prism=None # Find all test files fd -e py -x rg -A 5 '_parse_dump' {}Length of output: 1285
Double-check the intentional removal of UnfoldingPrism in test_dump_chemical
The change from passing
UnfoldingPrism(s.cell)toNoneintest_dump_chemicalappears consistent with other tests (e.g.,test_empty_job_output) that passNonefor the prism parameter. However, please verify that _parse_dump correctly handles aNonevalue without unintentionally bypassing necessary coordinate transformations, ensuring that this test scenario accurately reflects the intended behavior.
| output_dump = _parse_dump( | ||
| dump_h5_full_file_name=os.path.join(self.static_folder, "empty"), | ||
| dump_out_full_file_name=os.path.join(self.static_folder, "empty"), | ||
| prism=None, | ||
| structure=structure_ni, | ||
| potential_elements=["Ni", "Al", "H"], | ||
| ) | ||
| self.assertEqual(len(output_dump), 0) |
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🛠️ Refactor suggestion
Verify file existence before testing empty files.
The test assumes the existence of empty files but doesn't verify this assumption. Consider adding file existence checks.
+ empty_h5_file = os.path.join(self.static_folder, "empty")
+ empty_out_file = os.path.join(self.static_folder, "empty")
+ # Ensure empty files exist
+ for f in [empty_h5_file, empty_out_file]:
+ if not os.path.exists(f):
+ with open(f, 'w') as fp:
+ pass
output_dump = _parse_dump(
- dump_h5_full_file_name=os.path.join(self.static_folder, "empty"),
- dump_out_full_file_name=os.path.join(self.static_folder, "empty"),
+ dump_h5_full_file_name=empty_h5_file,
+ dump_out_full_file_name=empty_out_file,
prism=None,
structure=structure_ni,
potential_elements=["Ni", "Al", "H"],
)
self.assertEqual(len(output_dump), 0)
+ # Clean up
+ for f in [empty_h5_file, empty_out_file]:
+ os.remove(f)📝 Committable suggestion
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Carefully review the code before committing. Ensure that it accurately replaces the highlighted code, contains no missing lines, and has no issues with indentation. Thoroughly test & benchmark the code to ensure it meets the requirements.
| output_dump = _parse_dump( | |
| dump_h5_full_file_name=os.path.join(self.static_folder, "empty"), | |
| dump_out_full_file_name=os.path.join(self.static_folder, "empty"), | |
| prism=None, | |
| structure=structure_ni, | |
| potential_elements=["Ni", "Al", "H"], | |
| ) | |
| self.assertEqual(len(output_dump), 0) | |
| empty_h5_file = os.path.join(self.static_folder, "empty") | |
| empty_out_file = os.path.join(self.static_folder, "empty") | |
| # Ensure empty files exist | |
| for f in [empty_h5_file, empty_out_file]: | |
| if not os.path.exists(f): | |
| with open(f, 'w') as fp: | |
| pass | |
| output_dump = _parse_dump( | |
| dump_h5_full_file_name=empty_h5_file, | |
| dump_out_full_file_name=empty_out_file, | |
| prism=None, | |
| structure=structure_ni, | |
| potential_elements=["Ni", "Al", "H"], | |
| ) | |
| self.assertEqual(len(output_dump), 0) | |
| # Clean up | |
| for f in [empty_h5_file, empty_out_file]: | |
| os.remove(f) |
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #202 +/- ##
==========================================
+ Coverage 88.49% 90.16% +1.67%
==========================================
Files 4 4
Lines 478 478
==========================================
+ Hits 423 431 +8
+ Misses 55 47 -8 ☔ View full report in Codecov by Sentry. |
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Actionable comments posted: 0
🧹 Nitpick comments (2)
tests/test_output.py (2)
435-446: Add docstring to explain test cases.While the test cases are comprehensive, adding a docstring would help explain what each test case is verifying and why those specific input values were chosen.
def test_to_amat(self): + """Test to_amat function with various inputs. + + Test cases: + 1. 6-element input: Should produce a 3x3 identity-like matrix + 2. 9-element input: Should produce a specific 3x3 matrix + 3. Empty input: Should raise ValueError + """ out = to_amat([1, 2, 3, 4, 5, 6])
447-451: Add test for successful case.The test only covers the error case. Consider adding a test for the successful case to ensure the function works correctly with valid input.
Would you like me to help generate a test case for the successful scenario?
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tests/test_output.py(4 hunks)
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- GitHub Check: unittest_matrix (windows-latest, 3.12)
- GitHub Check: unittest_matrix (macos-latest, 3.12)
🔇 Additional comments (3)
tests/test_output.py (3)
5-11: LGTM!The imports are well-organized and correctly include all the necessary functions for the new test methods.
125-125: LGTM!Using named parameters improves code readability and makes the intention clearer.
183-190: Verify file existence before testing empty files.The test assumes the existence of empty files but doesn't verify this assumption. Consider adding file existence checks.
Apply this diff to add file existence checks:
+ empty_h5_file = os.path.join(self.static_folder, "empty") + empty_out_file = os.path.join(self.static_folder, "empty") + # Ensure empty files exist + for f in [empty_h5_file, empty_out_file]: + if not os.path.exists(f): + with open(f, 'w') as fp: + pass output_dump = _parse_dump( - dump_h5_full_file_name=os.path.join(self.static_folder, "empty"), - dump_out_full_file_name=os.path.join(self.static_folder, "empty"), + dump_h5_full_file_name=empty_h5_file, + dump_out_full_file_name=empty_out_file, prism=None, structure=structure_ni, potential_elements=["Ni", "Al", "H"], ) self.assertEqual(len(output_dump), 0) + # Clean up + for f in [empty_h5_file, empty_out_file]: + os.remove(f)
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