Restore liberal Newton continuation outside SPECTRE#495
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## Risk tier - [ ] T0: docs, comments, small build metadata - [ ] T1: pure refactor, no behavior change intended - [ ] T2: local numerical logic - [x] T3: physics, output behavior, coordinate convention - [ ] T4: parallelism, GPU, dependency, CI, or security-sensitive build logic ## Correctness contract ### Intended behavior change Add a side-effect-free Fortran API and a Python API that compute canonical bounce/transit and mean toroidal angular frequencies for trapped and passing guiding-centre orbits. Support one or multiple completed poloidal cycles, return cycle spreads and explicit status metadata, and expose interpolated tip/toroidal cut tracing through Python. ### Behavior that must not change Existing orbit tracing, classification, NetCDF output, and golden-record results are unchanged. The core frequency routine copies the caller's tracer and does no file I/O. ### Coordinate / unit conventions The source-level Fortran routine accepts SIMPLE integration coordinates. The flat/Python boundary accepts `[s, theta, phi, v/v0, lambda]` in public reference coordinates and performs `ref_to_integ`. Angles and displacements are radians, periods are seconds, and frequencies are angular frequencies in rad/s. `omega_b` is positive; `omega_phi` is signed. ### Numerical invariants Trapped periods use successive negative-to-positive parallel-velocity crossings. Passing periods use successive signed `2*pi` advances of unwrapped poloidal angle. Event time and toroidal displacement are interpolated within the crossing step. Multi-cycle results report means and sample standard deviations. ## Tests added - unit: Fortran invalid-option status and Python argument validation - integration: native trapped/passing, three-cycle frequency computation - system: Python trapped multi-cycle frequency and interpolated tip-cut APIs - golden record: unchanged ## Golden-record impact - [x] unchanged - [ ] changed ## Failure modes considered Invalid options, orbit loss, integrator errors, and maximum-step exhaustion return distinct statuses. Unknown orbit class remains explicit. The cut wrapper rejects unsupported cut types and non-symplectic integration. ## Manual validation Validated trapped and passing VMEC seeds through the native API; validated the Python frequency and cut interfaces against the compiled f90wrap backend. ## Verification - `make test TEST=^test_orbit_frequencies$ CONFIG=Fast VERBOSE=0` - `make test TEST=^test_simple_api$ CONFIG=Fast VERBOSE=0` (24 API cases pass) - Full non-regression suite: 75/76 targets pass after installing the optional plotting dependency. The remaining `test_orbit_macro` failure is pre-existing: it accesses `pysimple._backend`, which current `main` does not export. - `git diff --check`
## Summary - add the explicit target-order dependency required when `diag_albert.f90` consumes `pyplot_module.mod` from the separate `pyplot` target - prevent clean parallel Ninja builds from compiling `diag_albert` before the module file exists ## Evidence The CGAL wall CI job on PR #499 failed in a clean parallel build with: ``` Fatal Error: Cannot open module file ‘pyplot_module.mod’ ``` The existing link edge orders final linking but did not reliably order compilation across targets. This PR adds no source or runtime behavior change. ## Validation - clean `fo build` passed - `fo` passed all stages in 308.3 s
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Closing after critical review: the generic |
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Restores the historical default warning behavior for generic SIMPLE paths while keeping the policy explicit per integrator.
Stacked on the recovery/accounting PR so concerns remain reviewable.