Fix: ignore UP031 #762
Fix: ignore UP031 #762
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CodSpeed Performance ReportMerging #762 will not alter performanceComparing Summary
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Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel #762 +/- ##
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Coverage 85.15% 85.15%
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Files 81 81
Lines 7526 7526
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Hits 6409 6409
Misses 1117 1117 ☔ View full report in Codecov by Sentry. |
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Actionable comments posted: 1
🧹 Outside diff range and nitpick comments (3)
dpdata/plugins/amber.py (1)
139-140: Consider using f-strings for better readabilityWhile the current %-formatting with
noqa: UP031works, f-strings would be more Pythonic and eliminate the need for the linting suppressions:- inp_fn = os.path.join(d, "%d.in" % ii) # noqa: UP031 - out_fn = os.path.join(d, "%d.out" % ii) # noqa: UP031 + inp_fn = os.path.join(d, f"{ii}.in") + out_fn = os.path.join(d, f"{ii}.out")However, since this PR's focus is on fixing UP031 warnings, the current approach with noqa comments is acceptable.
dpdata/abacus/relax.py (1)
50-50: Consider using f-strings for error messagesWhile the noqa comment addresses the UP031 warning, consider using f-strings for better readability:
- "ERROR: detected atom number in log file is %d" % natoms # noqa: UP031 + f"ERROR: detected atom number in log file is {natoms}"dpdata/rdkit/sanitize.py (1)
370-370: Consider modernizing string formatting throughout the file.While the current changes to suppress warnings are acceptable, consider modernizing the codebase to use f-strings consistently throughout the file. This would improve readability and follow modern Python practices.
Example refactor:
- mol.SetProp("edit", "%d_%d" % (i, j)) # noqa: UP031 + mol.SetProp("edit", f"{i}_{j}") - mol.SetProp("edit", edited + ",%d_%d" % (i, j)) # noqa: UP031 + mol.SetProp("edit", f"{edited},{i}_{j}")Also applies to: 373-373
📜 Review details
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📒 Files selected for processing (18)
.pre-commit-config.yaml(1 hunks)dpdata/abacus/md.py(4 hunks)dpdata/abacus/relax.py(2 hunks)dpdata/data_type.py(1 hunks)dpdata/deepmd/comp.py(2 hunks)dpdata/deepmd/hdf5.py(2 hunks)dpdata/deepmd/raw.py(1 hunks)dpdata/gaussian/gjf.py(2 hunks)dpdata/lammps/dump.py(1 hunks)dpdata/lammps/lmp.py(6 hunks)dpdata/plugins/amber.py(1 hunks)dpdata/plugins/gaussian.py(1 hunks)dpdata/pwmat/atomconfig.py(2 hunks)dpdata/qe/traj.py(2 hunks)dpdata/rdkit/sanitize.py(1 hunks)dpdata/system.py(3 hunks)dpdata/vasp/poscar.py(2 hunks)dpdata/vasp/xml.py(2 hunks)
✅ Files skipped from review due to trivial changes (14)
- dpdata/abacus/md.py
- dpdata/data_type.py
- dpdata/pwmat/atomconfig.py
- dpdata/deepmd/comp.py
- dpdata/vasp/xml.py
- dpdata/vasp/poscar.py
- dpdata/gaussian/gjf.py
- dpdata/qe/traj.py
- dpdata/plugins/gaussian.py
- dpdata/deepmd/raw.py
- dpdata/deepmd/hdf5.py
- dpdata/lammps/dump.py
- dpdata/lammps/lmp.py
- dpdata/system.py
🧰 Additional context used
🪛 Ruff (0.8.0)
dpdata/abacus/relax.py
79-79: Do not assert False (python -O removes these calls), raise AssertionError()
Replace assert False
(B011)
🔇 Additional comments (2)
.pre-commit-config.yaml (1)
24-24: Verify compatibility with ruff v0.8.1
The update from v0.7.4 to v0.8.1 is significant. Let's verify there are no breaking changes that could affect the codebase.
✅ Verification successful
The update to ruff v0.8.1 appears safe to proceed
The codebase shows extensive Python files that would be affected by ruff linting. The pre-commit configuration is properly structured with ruff configured to run in fix mode, which will automatically correct any fixable issues. Since ruff follows semantic versioning, the update from v0.7.4 to v0.8.1 should maintain backward compatibility for existing rules.
🏁 Scripts executed
The following scripts were executed for the analysis:
Script:
#!/bin/bash
# Description: Check for breaking changes between ruff versions
# Get the changelog for the version update
curl -s https://raw.githubusercontent.com/astral-sh/ruff/main/CHANGELOG.md | grep -A 10 "## \[0.8.1\]"
# Check if there are any remaining UP031 violations after the update
ruff check --select UP031 .
Length of output: 229
Script:
#!/bin/bash
# Let's check the codebase for any Python files and potential UP031 violations
# using ast-grep since ruff is not available in the sandbox
# First, let's find all Python files
fd -e py
# Check for any instances of 'print' function calls without parentheses
# which is what UP031 typically flags
ast-grep --pattern 'print $_'
# Let's also check the pre-commit config details
cat .pre-commit-config.yaml
Length of output: 6339
dpdata/rdkit/sanitize.py (1)
370-370: LGTM! Suppressing UP031 warnings is appropriate here.
The addition of # noqa: UP031 comments to suppress the string formatting warnings is acceptable as it's part of a targeted effort to address specific linting issues.
Also applies to: 373-373
Summary by CodeRabbit
SQMMinimizerclass for enhanced data minimization.sanitize_molfunction.