refactor: centralize MissingAttributeError in cclib.exception#1748
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sputnik-mac wants to merge 1 commit intocclib:masterfrom
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refactor: centralize MissingAttributeError in cclib.exception#1748sputnik-mac wants to merge 1 commit intocclib:masterfrom
sputnik-mac wants to merge 1 commit intocclib:masterfrom
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…clib#1746) Define a single canonical MissingAttributeError under the top-level cclib namespace in cclib/exception.py. Remove the duplicate class definitions from: - cclib/bridge/cclib2pyscf.py - cclib/bridge/cclib2pyquante.py - cclib/io/filewriter.py - cclib/method/calculationmethod.py Update all imports across source files and tests to use the new canonical cclib.exception.MissingAttributeError. Also expose the exception in cclib.__init__ as part of the public API.
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While we develop a policy on AI-based contributions (#1749), I'm closing this as it is not in the intent of "good first issues" for them to be solved entirely by AI. |
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Summary
Closes #1746
This PR removes the four duplicate
MissingAttributeErrorclass definitions and consolidates them into a single canonical exception undercclib.exception.Changes
New file:
cclib/exception.py— definesMissingAttributeError(Exception)onceRemoved duplicate definitions from:
cclib/bridge/cclib2pyscf.pycclib/bridge/cclib2pyquante.pycclib/io/filewriter.pycclib/method/calculationmethod.pyUpdated imports in source files:
cclib/io/wfxwriter.py— was usingfilewriter.MissingAttributeError, now imports directlycclib/method/population.pyUpdated imports in test files:
test/io/testwfxwriter.pytest/io/testmoldenwriter.pytest/method/testddec.pytest/method/testhirshfeld.pytest/method/testbader.pytest/method/testpopulation.pyPublic API:
MissingAttributeErroris now exported fromcclib.__init__, making it accessible ascclib.MissingAttributeErrorBackward compatibility
Existing code that imports
from cclib.io.filewriter import MissingAttributeErrororfrom cclib.method.calculationmethod import MissingAttributeErrorwill break. If backward compatibility is required, re-export aliases can be added to those modules. Happy to add that if the maintainers prefer.