Add executor test #237
Add executor test #237
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WalkthroughThe recent changes introduce a new unit test for the Changes
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| def calc_lmp(structure): | ||
| from mpi4py import MPI | ||
|
|
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Move import statement outside the function.
Importing MPI inside the function might affect performance. It's better to move it to the top of the file.
- def calc_lmp(structure):
- from mpi4py import MPI
+ from mpi4py import MPI
+ def calc_lmp(structure):Committable suggestion
‼️ IMPORTANT
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.
| def calc_lmp(structure): | |
| from mpi4py import MPI | |
| from mpi4py import MPI | |
| def calc_lmp(structure): |
| lmp = LammpsASELibrary( | ||
| working_directory=None, | ||
| cores=1, | ||
| comm=MPI.COMM_SELF, | ||
| logger=None, | ||
| log_file=None, | ||
| library=None, | ||
| diable_log_file=True, | ||
| ) |
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Fix typo in parameter name.
The parameter diable_log_file should be disable_log_file.
- diable_log_file=True,
+ disable_log_file=True,Committable suggestion
‼️ IMPORTANT
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.
| lmp = LammpsASELibrary( | |
| working_directory=None, | |
| cores=1, | |
| comm=MPI.COMM_SELF, | |
| logger=None, | |
| log_file=None, | |
| library=None, | |
| diable_log_file=True, | |
| ) | |
| lmp = LammpsASELibrary( | |
| working_directory=None, | |
| cores=1, | |
| comm=MPI.COMM_SELF, | |
| logger=None, | |
| log_file=None, | |
| library=None, | |
| disable_log_file=True, | |
| ) |
tests/test_executor.py
Outdated
| class TestWithExecutor(unittest.TestCase): | ||
| def test_executor(self): | ||
| with Executor(max_cores=2, backend="local", hostname_localhost=True) as exe: | ||
| future = exe.submit(calc_lmp, bulk("Al", cubic=True).repeat([2, 2, 2])) | ||
| energy = future.result() | ||
| self.assertAlmostEqual(energy, -0.04342932384411344) |
There was a problem hiding this comment.
Avoid hardcoding expected values in tests.
Hardcoding the expected energy value might not be reliable across different environments. Consider using a range or a tolerance level instead.
- self.assertAlmostEqual(energy, -0.04342932384411344)
+ expected_energy = -0.04342932384411344
+ tolerance = 1e-5
+ self.assertAlmostEqual(energy, expected_energy, delta=tolerance)Committable suggestion
‼️ IMPORTANT
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.
| class TestWithExecutor(unittest.TestCase): | |
| def test_executor(self): | |
| with Executor(max_cores=2, backend="local", hostname_localhost=True) as exe: | |
| future = exe.submit(calc_lmp, bulk("Al", cubic=True).repeat([2, 2, 2])) | |
| energy = future.result() | |
| self.assertAlmostEqual(energy, -0.04342932384411344) | |
| class TestWithExecutor(unittest.TestCase): | |
| def test_executor(self): | |
| with Executor(max_cores=2, backend="local", hostname_localhost=True) as exe: | |
| future = exe.submit(calc_lmp, bulk("Al", cubic=True).repeat([2, 2, 2])) | |
| energy = future.result() | |
| expected_energy = -0.04342932384411344 | |
| tolerance = 1e-5 | |
| self.assertAlmostEqual(energy, expected_energy, delta=tolerance) |
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Actionable comments posted: 0
Review details
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Files selected for processing (1)
- tests/test_executor.py (1 hunks)
Files skipped from review as they are similar to previous changes (1)
- tests/test_executor.py
Summary by CodeRabbit
New Features
Bug Fixes