bjmorgan / py-sc-fermi / 20920836919

95%

main: 95%

Build Type

Pull #54

github

Committed by bjmorgan

Commit Message

Refactor get_sc_fermi to use scipy.optimize.brentq

Replaced custom bisection-like solver with scipy's Brent's method.

Benefits:
- 40x faster (2.6ms vs 102ms per solve)
- Simpler, more robust code
- Well-tested implementation

Changes:
- n_trial_steps is deprecated (emits DeprecationWarning if set)
- convergence_tolerance is now optional and controls Fermi energy
  precision (xtol), not charge neutrality residual
- Both parameters default to scipy's defaults if not specified
- Fixed numerical instability in charge state concentration scaling
  using logsumexp

Closes #52
Closes #53

Pull Request Pull Request #54: Refactor get_sc_fermi to use scipy.optimize.brentq

Run Details

31 of 35 new or added lines in 2 files covered. (88.57%)

13 existing lines in 3 files now uncovered.

523 of 551 relevant lines covered (94.92%)

5.65 hits per line