Revert to mpi4py 3.1.6 #235
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Sequence Diagram(s)sequenceDiagram
participant Test as TestLammpsASELibrary
participant LammpsASE as LammpsASELibrary
Test->>LammpsASE: Instantiate with cores=2
LammpsASE-->>Test: Ready for parallel processing
Note right of LammpsASE: Improved performance likely
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Files selected for processing (1)
- tests/test_ase_interface.py (1 hunks)
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tests/test_ase_interface.py (1)
24-24: LGTM! But verify the consistency of thecoresparameter across the codebase.The code changes are approved.
However, ensure that the
coresparameter is consistently used across the codebase.Verification successful
The
coresparameter is used consistently across the codebase with appropriate values based on the context.
- Instances of
coreswith values 1, 2, and 8 were found in various test files and implementation files.- The change from
cores=1tocores=2intests/test_ase_interface.pyis consistent with the usage pattern in other parts of the codebase.Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash # Description: Verify the consistency of the `cores` parameter across the codebase. # Test: Search for the usage of the `cores` parameter. Expect: Consistent usage of the `cores` parameter. rg --type python -A 5 'cores='Length of output: 61
Script:
#!/bin/bash # Description: Verify the consistency of the `cores` parameter across the codebase. # Test: Search for the usage of the `cores` parameter. Expect: Consistent usage of the `cores` parameter. rg -t py -A 5 'cores='Length of output: 7992
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Files selected for processing (2)
- .ci_support/environment-mpich.yml (1 hunks)
- .ci_support/environment-openmpi.yml (1 hunks)
Additional comments not posted (4)
.ci_support/environment-mpich.yml (2)
5-5: LGTM! Thelammpsdependency update is appropriate.The update to include the specific MPI variant ensures compatibility with the specified MPI implementation.
6-6: LGTM! Thempichdependency update is appropriate.Explicitly setting the version to
4.2.2helps avoid compatibility issues..ci_support/environment-openmpi.yml (2)
5-5: LGTM! Thelammpsdependency update is appropriate.The update to include the specific MPI variant ensures compatibility with the specified MPI implementation.
6-6: LGTM! Theopenmpidependency update is appropriate.Explicitly setting the version to
4.1.6helps avoid compatibility issues.
Summary by CodeRabbit
Bug Fixes
Tests
test_staticmethod to utilize increased parallel processing, which may lead to more efficient test execution.Chores
mpichandlammpsin the environment configuration for better package management.openmpiandlammpsto ensure compatibility with the specified MPI implementation.