Refactor: add unittest for spillage/api.py #96
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📝 Walkthrough📝 WalkthroughWalkthroughThe pull request introduces significant updates to the Changes
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Actionable comments posted: 5
🧹 Outside diff range and nitpick comments (1)
SIAB/spillage/api.py (1)
600-600: Simplifygetmethod by omitting defaultNoneWhen using
dict.get(), the default return value isNoneif the key is not found. Explicitly specifyingNoneis redundant.Consider applying this diff to simplify the code:
- siab_settings.get("spill_coefs", None)) + siab_settings.get("spill_coefs"))🧰 Tools
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600-600: Use
siab_settings.get("spill_coefs")instead ofsiab_settings.get("spill_coefs", None)Replace
siab_settings.get("spill_coefs", None)withsiab_settings.get("spill_coefs")(SIM910)
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- SIAB/spillage/api.py (13 hunks)
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SIAB/spillage/api.py
122-122: f-string without any placeholders
Remove extraneous
fprefix(F541)
600-600: Use
siab_settings.get("spill_coefs")instead ofsiab_settings.get("spill_coefs", None)Replace
siab_settings.get("spill_coefs", None)withsiab_settings.get("spill_coefs")(SIM910)
783-783: Ambiguous variable name:
l(E741)
Co-authored-by: coderabbitai[bot] <136622811+coderabbitai[bot]@users.noreply.github.com>
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Actionable comments posted: 0
🧹 Outside diff range and nitpick comments (8)
SIAB/spillage/api.py (8)
Line range hint
36-65: LGTM! Consider enhancing error handling.The changes to
_coef_genfunction look good. The removal of thevalueparameter simplifies the function, and the docstring has been updated accordingly.Consider using a more specific exception for the
lmaxcheck:- if not isinstance(lmax, int): - raise ValueError("Expected lmax to be an integer") + if not isinstance(lmax, int) or lmax < 0: + raise ValueError("Expected lmax to be a non-negative integer")This change would catch potential issues with negative
lmaxvalues early.
66-95: Great addition! Consider enhancing type hinting.The new
_band_indexingfunction is a valuable addition, providing flexibility in handling band indexes for different geometries. The implementation is concise and efficient.Consider adding type hints to improve code readability and maintainability:
-def _band_indexing(nbands, indexes, folders): +def _band_indexing(nbands: Union[int, List[int]], indexes: List[int], folders: List[List[str]]) -> Union[int, List[range]]:Also, add the necessary import at the top of the file:
from typing import Union, ListThis change would make the function signature more explicit about the expected input and output types.
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97-164: Good updates! Consider enhancing the deprecation warning.The changes to
_coef_opt_jyfunction look good. The updated parameter handling and the renaming of_initguessto_make_guessimprove code clarity.Consider using the
warningsmodule for the deprecation warning:+import warnings def _coef_opt_jy(rcut, orbparams, folders, options, nthreads, spill_coefs = None): # ... (existing code) if spill_coefs: - print("ORBGEN: For jy, spill_coefs is deprecated.", flush = True) + warnings.warn("ORBGEN: For jy, spill_coefs is deprecated and will be removed in a future version.", DeprecationWarning, stacklevel=2)This change provides a more standard way of handling deprecations and allows users to control the visibility of deprecation warnings.
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165-228: Good updates! Consider enhancing parameter handling.The changes to
_coef_opt_pwfunction are consistent with the updates in_coef_opt_jyand improve the handling ofspill_coefs.Consider using a tuple instead of a list for the default
spill_coefsvalue, as it's immutable:- spill_coefs = [0.0, 1.0] if spill_coefs is None else spill_coefs + spill_coefs = (0.0, 1.0) if spill_coefs is None else tuple(spill_coefs)This change ensures that the default value cannot be accidentally modified and makes it clear that the order and number of elements are fixed.
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229-258: Good refactoring! Consider enhancing type hinting.The renaming of
_initguessto_make_guessand the updates to handle the newnzetastructure are good improvements. The implementation is concise and efficient.Consider adding more specific type hints to improve code readability:
-def _make_guess(nzeta, folder, jy = True, diagnosis = True): +def _make_guess(nzeta: List[List[int]], folder: str, jy: bool = True, diagnosis: bool = True) -> Dict[str, Any]:Also, add the necessary imports at the top of the file:
from typing import List, Dict, AnyThis change would make the function signature more explicit about the expected input and output types.
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259-310: LGTM! Consider minor formatting improvements.The changes to
_do_onion_optfunction are mostly cosmetic and do not affect the functionality. The variable renaming improves clarity slightly.Consider adjusting the formatting of the long print statement for better readability:
- print(f"""ORBGEN: optimization on level {iorb + 1} (with # of zeta functions for each l: {nzeta_}), - based on orbital ({nzeta_inner})""", flush = True) + print(f"""ORBGEN: optimization on level {iorb + 1} \ +(with # of zeta functions for each l: {nzeta_}), \ +based on orbital ({nzeta_inner})""", flush=True)This change improves the readability of the multi-line f-string and maintains consistent indentation.
311-344: Good updates! Consider enhancing type hinting.The changes to
_coef_optfunction improve clarity and flexibility by using more explicit parameter passing. The updated implementation correctly uses the new parameters.Consider adding type hints to improve code readability and maintainability:
-def _coef_opt(rcut, orbparams, folders, maxiter, nthreads, jy, spill_coefs = None): +def _coef_opt(rcut: float, orbparams: List[Dict[str, Any]], folders: List[List[str]], + maxiter: int, nthreads: int, jy: bool, spill_coefs: Optional[List[float]] = None) -> List[List[List[float]]]:Also, add the necessary imports at the top of the file:
from typing import List, Dict, Any, OptionalThis change would make the function signature more explicit about the expected input and output types.
775-811: Great addition of test cases! Consider minor consistency improvements.The new test methods
test_coef_gen,test_band_indexing, andtest_make_guessprovide good coverage for the new and modified functions. They check various scenarios and edge cases, which is crucial for maintaining code quality.For consistency, consider using
self.assertEqualinstead ofself.assertSetEqualin thetest_make_guessmethod:- self.assertSetEqual(guess["nzeta"], [3, 3, 2]) + self.assertEqual(guess["nzeta"], [3, 3, 2])This change maintains consistency with the assertion style used in other test methods.
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783-783: Ambiguous variable name:
l(E741)
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- SIAB/spillage/api.py (13 hunks)
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📓 Learnings (1)
SIAB/spillage/api.py (3)
Learnt from: kirk0830 PR: kirk0830/ABACUS-ORBGEN#96 File: SIAB/spillage/api.py:783-783 Timestamp: 2024-09-29T07:56:50.811Z Learning: When `l` is used as a variable for angular momentum, do not flag it as ambiguous.Learnt from: kirk0830 PR: kirk0830/ABACUS-ORBGEN#91 File: SIAB/spillage/api.py:179-179 Timestamp: 2024-09-26T05:29:36.499Z Learning: In this codebase related to quantum physics and chemistry, using `l` as a variable name for angular momentum is widely accepted and conventional, so recommendations to avoid using `l` are unnecessary.Learnt from: kirk0830 PR: kirk0830/ABACUS-ORBGEN#96 File: SIAB/spillage/api.py:594-594 Timestamp: 2024-09-29T07:57:45.713Z Learning: In cases where there is no valid information to retrieve the element (e.g., when 'folders' is empty or improperly structured), the program should raise an error to inform the user.
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SIAB/spillage/api.py
600-600: Use
siab_settings.get("spill_coefs")instead ofsiab_settings.get("spill_coefs", None)Replace
siab_settings.get("spill_coefs", None)withsiab_settings.get("spill_coefs")(SIM910)
783-783: Ambiguous variable name:
l(E741)
🔇 Additional comments (1)
SIAB/spillage/api.py (1)
Line range hint
1-1137: Overall, excellent improvements to the codebase!The changes in this file significantly enhance the structure and functionality of the orbital optimization process. The new functions (
_band_indexing) and modifications to existing ones (_coef_gen,_coef_opt_jy,_coef_opt_pw,_make_guess,_coef_opt) improve flexibility and clarity. The added test cases provide good coverage for these changes, which is crucial for maintaining code quality.The refactoring of parameter handling, particularly the shift from
siab_settingsto more explicit parameters, improves the overall design and makes the code more maintainable. The consistent use of type hinting throughout the file would further enhance readability and catch potential type-related issues early.Keep up the great work!
Summary by CodeRabbit
New Features
Bug Fixes
Tests