diff --git a/.gitignore b/.gitignore
index a706fda..5189e30 100644
--- a/.gitignore
+++ b/.gitignore
@@ -110,3 +110,7 @@ __pycache__/
*.pyc
.pytes*t_cache/
.ruff_cache
+
+# Per-solver checkpoint directories written by run_rcwa.py / run_neviere.py.
+# The unsuffixed checkpoints/ baseline stays tracked; these are scratch.
+validation/*/results/checkpoints_*/
diff --git a/CHANGELOG.md b/CHANGELOG.md
index 090c43c..267c1c1 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -1,6 +1,50 @@
# Changelog
## Unreleased
+
+- Every example that solves now accepts `--solver rcwa|neviere`, defaulting to `rcwa`. Solver-dependent example outputs are suffixed (`*_rcwa.*`, `*_neviere.*`) so the two runs sit side by side; geometry artifacts such as `*_profile.png` stay unsuffixed because they do not depend on the solver.
+- Added three examples covering the cases where the two solvers genuinely differ, rather than duplicating existing examples whose curves would be indistinguishable: `deep_grating_limits` (the modal solver stops at 8.4 wavelengths of depth where the differential method reaches 167), `continuous_vs_staircase` (continuous z-sampling is bit-identical across every `z_resolution_nm`, while a staircase run carries 2.7e-3 of discretization error at 2 nm), and `solver_runtime` (2.4x to 3.0x faster at production resolution, with the solvers still agreeing to ~1e-11).
+- Fixed `multilayer_theta_search` and `blazed_multilayer_memory_comparison` failing with `BrokenProcessPool` on macOS. Both use `max_workers`, and a spawned worker re-imports the script by path; without a `__main__` guard each worker re-ran the whole example and recursively spawned more.
+
+- Fixed `run_multilayer_theta_search_sweep` reporting `solver="rcwa"` on every case regardless of the solver requested. The sweep builds its own `CaseExecutionResult` and copied only the theta-search diagnostics from the underlying result, so `solver` and `solver_options` fell back to their dataclass defaults. The computation was correct throughout -- an rcwa and a neviere sweep differ by ~5e-14 -- but a saved sweep recorded the wrong provenance.
+- Extended the both-solver test coverage to every entry point the examples use: `monochromator_cases`, `energy_angle_cases`, `run_parameter_study`, `run_multilayer_theta_search_sweep`, `assemble_custom_stack`/`LayerSpec`, `AFMGrating`, and the `write_all_orders_csv`/`plot_order_subset`/`efficiency_for_order` output helpers. Swapping `--solver` on any example now exercises a tested path.
+
+- Polarization arguments now accept `TE` and `TM` alongside `s` and `p`, case-insensitively, through a single shared `grax.normalize_polarization`. The library already spoke TE/TM internally (`res0`, `_solve_te_stack`) and in its theory docs while the public API took only s/p; these are the same two states. Values canonicalize to `s`/`p`, so results, CSVs and checkpoints are unchanged. Note the equivalence holds in classical mounting, which is the only mounting this solver supports.
+- The multilayer theta-search workflow now takes `polarization`. It previously had no such argument anywhere, so every theta search ran the `run_simulation` default of `s` -- awkward given all four validation cases run `p`. `run_multilayer_theta_search`, `run_multilayer_theta_search_sweep`, `multilayer_theta_search_cases` and the web form all accept it, and it reaches all three stages of the search. Default stays `s`.
+- `run_parameter_study` now validates `polarization` at the entry point instead of failing several frames deeper inside the simulation wrapper.
+
+### Breaking changes
+
+Renames only — no behaviour changed. Migration:
+
+| old | new |
+| --- | --- |
+| `RCWASimulation` | `GratingSimulation` |
+| `BatchSimulationRunner(default_diffraction_order=)` | `diffraction_order=` |
+| `BatchSimulationRunner(default_fourier_orders=)` | `fourier_orders=` |
+| `BatchSimulationRunner(default_polarization=)` | `polarization=` |
+| `BatchSimulationRunner(default_solver=)` | `solver=` |
+| `neviere_options=` (all entrypoints) | `solver_options=` |
+| `run_simulation(min_efficiency=)` | `min_reflected_efficiency=` |
+
+- Renamed `grax.simulation.RCWASimulation` to `GratingSimulation`. The class drives whichever solver `solver=` selects, so the old name described only one of the two things it can do.
+- Dropped the `default_` prefix from the `BatchSimulationRunner` settings. The prefix was accurate — each of these is the value a case inherits when it omits its own key — but it made `default_fourier_orders: int = 25` read as the default of a default, and the runner's arguments now mirror `run_simulation`'s exactly. The per-case override relationship is documented on each argument instead.
+- Renamed the `neviere_options` argument to `solver_options` everywhere, matching the `solver_options` field already present on results. One name in both directions, and the generic runner no longer names a specific solver in its API. The `NeviereOptions` class keeps its name.
+- Renamed `min_efficiency` to `min_reflected_efficiency` on `run_simulation`, `GratingSimulation` and `run_multilayer_theta_search`. It was half of a min/max pair whose other half was already `max_reflected_efficiency`, and the batch runner had to translate between the two spellings.
+
+- Added a second electromagnetic solver, the Nevière differential method, selectable with `grax.run_simulation(..., solver="neviere")` and `BatchSimulationRunner(default_solver=...)` (per-case `"solver"` also works). It expands the fields in the same truncated Fourier basis as RCWA and applies the same Li/fast-Fourier-factorization rules for TM, but integrates the coupled first-order system in `z` with fourth-order Runge-Kutta instead of eigen-decomposing each layer. Every default stays `"rcwa"`, so existing code, checkpoints and artifacts are unaffected. References: Nevière, Vincent & Petit, *Nouv. Rev. Optique* **5**, 65 (1974); Nevière, *JOSA A* **11**, 1835 (1994); Nevière & Popov, *Light Propagation in Periodic Media* (CRC, 2003).
+- `grax.NeviereOptions` controls the differential method's integration. Step and sub-block sizes are given in optical phase rather than nanometers, so one setting behaves consistently across photon energies, grazing angles and truncation orders. The Fourier truncation order remains the existing `fourier_orders` argument.
+- `NeviereOptions(z_sampling="continuous")` drops the staircase approximation both solvers otherwise share: the permittivity is re-expanded from the true grating profile every `sample_phase` of optical depth, so the result no longer depends on `z_resolution_nm`.
+- The differential method is numerically more robust on deep gratings. The modal solver evaluates `q / sinh(q d)` across a whole layer and overflows above roughly seven wavelengths of depth for a high-contrast lamellar grating; the differential method caps the optical thickness of anything it forms explicitly and still conserves energy to `1e-9` at 167 wavelengths.
+- `SingleSimulationResult` and `CaseExecutionResult` gained a `solver` field, round-tripped through checkpoints so a resumed sweep keeps that provenance.
+- Split the 1D solver into a `grax.solvers` package: `solvers/common.py` holds the shared types, `res0`/`res1`, the Fourier machinery, the layer field operators, the interface cascade and the efficiency extraction; `solvers/rcwa.py` holds the modal layer solve and `res2`; `solvers/neviere.py` holds the differential method. `grax.rcwa_1d` remains as a re-export shim, and the RCWA numerics are unchanged (verified bit-identical across laminar, blazed, multilayer and sinusoidal cases in both polarizations).
+- The batch progress bar now names the solver actually running (`neviere batch`) instead of always printing `RCWA batch`, and the solver-agnostic docstrings on `SingleSimulationResult`, `BatchSimulationRunner`, `gratings.py` and `run_parameter_study` no longer describe themselves as RCWA-specific.
+- Solver selection now reaches every workflow. `run_multilayer_theta_search`, `run_multilayer_theta_search_sweep`, `run_parameter_study`, the `grax_opt` measurement fits and the web UI run form all accept a solver, alongside the existing `run_simulation` and `BatchSimulationRunner` support. Every default stays `"rcwa"`.
+- Fixed the multilayer theta-search workflow silently ignoring `solver=`. `BatchSimulationRunner(default_solver="neviere")` computed those cases with RCWA, with no error or warning, because the workflow's payload carried `backend` but not `solver`. Both runner-settings mappings now come from one place so a new setting cannot reach one execution path and miss the other.
+- `run_parameter_study` gained `backend`, which it previously hardcoded to `"numba"` internally.
+- Results now record `solver_options` alongside `solver`, so a checkpointed differential-method run pins the integration settings that produced it and not just the solver name.
+- Reorganized each validation case into a `grating_definition.py` holding the grating and sweep grid, plus a `run_rcwa.py` and a `run_neviere.py` that import it. Both solvers therefore see identical geometry, energy grid and truncation by construction. Each case's comparison script now overlays both solver curves alongside the external reference codes.
+- Fixed the validation sweep scripts crashing with `BrokenProcessPool` on macOS: the batch runner spawns workers there, and without a `__main__` guard each spawned worker re-ran the whole sweep and recursively spawned more workers.
- `random-interface` roughness is now a correlated Gaussian random field (Gaussian autocorrelation) instead of per-sample white noise. `grax.RoughnessSpec` gains `correlation_length_nm`: the lateral autocorrelation length in nanometers, defaulting to one tenth of the grating period (`0.0` reproduces the previous white-noise interface). This produces physically smooth interfaces; long correlation lengths (much larger than the grating period) wash out geometrically and are better modelled by the `debye-waller` kind.
- Added per-layer roughness: `LayerSpec` accepts `roughness_sigma_nm`, and `SingleLayerStack`/`MultilayerStack`/`CustomStack` expose per-layer/per-material roughness arguments (plus a `substrate_roughness_sigma_nm` for the substrate boundary). Each value sets the roughness of that interface, falling back to the grating-level `RoughnessSpec.sigma_nm` when unset. `random-interface` perturbs each interface with its own sigma; per-layer `debye-waller` sigmas combine in quadrature into an effective damping.
- Web UI: the grating form now has a roughness sigma field for the substrate, each coating layer/material, and the top cap (persisted with the grating, schema v2). The run form has a roughness-kind dropdown (None / Debye-Waller / Random interface) that selects the model applied at run time.
diff --git a/README.md b/README.md
index 28ccd41..c328383 100644
--- a/README.md
+++ b/README.md
@@ -1,15 +1,24 @@
-# grax
+# GraxPy
-`grax` is an independent Python package for diffraction-grating simulations in
-X-ray optics, inspired by RETICOLO v9 and extended with higher-level workflows
-for practical studies.
+`graxpy` is an independent Python package for one-dimensional X-ray
+diffraction-grating simulations. Its public Python import is `grax`.
+
+`grax` provides two selectable electromagnetic solver paths:
+
+- modal rigorous coupled-wave analysis (RCWA), inspired by RETICOLO v9;
+- the Nevière differential method.
+
+Both solvers support the same grating, material, and workflow APIs. They share
+the Fourier/discretization infrastructure and differ in how they propagate the
+fields through a layer.
## Documentation
-Full user and API documentation is published online.
+Full user and API documentation is available at
+[graxpy.readthedocs.io](https://graxpy.readthedocs.io/).
-- User guide and tutorials: see the project documentation site
-- API reference: see the API section in the documentation site
+- User guide and tutorials:
+- API reference:
For local docs builds from this repository, use:
@@ -31,7 +40,7 @@ names such as `"Si"` and `"Pt"`, with optional density overrides through
and xrt-compatible material objects remain supported for now but emit a
deprecation warning.
-PyPI project page:
+PyPI project page:
For local editable installs:
@@ -39,6 +48,40 @@ For local editable installs:
python -m pip install -e .
```
+## Select a solver
+
+RCWA is the default, so existing code continues to use it. Pass `solver` to
+choose the Nevière differential method instead:
+
+```python
+import grax
+
+grating = grax.LaminarGrating(
+ period_lpermm=400,
+ width_to_period_ratio=0.67,
+ depth_nm=14.9,
+ substrate_material="Si",
+ layer_material="Pt",
+ layer_thickness_nm=28.77,
+)
+
+common = dict(
+ grating=grating,
+ energy_ev=300.0,
+ grazing_angle_deg=4.0,
+ fourier_orders=30,
+ polarization="p",
+)
+
+rcwa_result = grax.run_simulation(**common, solver="rcwa")
+neviere_result = grax.run_simulation(**common, solver="neviere")
+```
+
+See the documentation's [Choosing a solver](docs/tutorials/choosing-a-solver.md)
+tutorial and the runnable
+`examples/simulation/neviere_solver/neviere_solver.py` for guidance and
+integration options.
+
## Local web app
Install the package and web extra, then start the local server.
@@ -107,9 +150,9 @@ overlay for each run. Use `Manage runs` to rename runs or bulk delete them.
## Attribution
-`grax` is inspired by RETICOLO v9. This project is an independent Python
-implementation and is not an official RETICOLO distribution. RETICOLO is not
-bundled as part of the public `graxpy` package distribution.
+The modal RCWA solver is inspired by RETICOLO v9. GraxPy is an independent
+implementation, not an official RETICOLO port or distribution; RETICOLO is not
+bundled with the public `graxpy` package.
- RETICOLO DOI:
- RETICOLO license (CC BY 4.0):
diff --git a/docs/api/simulation/package-organization.md b/docs/api/simulation/package-organization.md
index ce0ffcc..e48a5d8 100644
--- a/docs/api/simulation/package-organization.md
+++ b/docs/api/simulation/package-organization.md
@@ -5,7 +5,7 @@ The `grax.simulation` module is implemented as a package to separate concerns by
## Module structure
- `models.py`: Typed result dataclasses (`SingleSimulationResult`, `BatchSimulationResult`, `CaseExecutionResult`, etc.) and small compatibility containers.
-- `core.py`: One-point RCWA execution (`run_simulation`, `RCWASimulation`) and legacy plotting/comparison helpers.
+- `core.py`: One-point solver execution (`run_simulation`, `GratingSimulation`) and legacy plotting/comparison helpers.
- `batch.py`: Generic batch execution (`BatchSimulationRunner`), checkpointing, subprocess execution, and worker calibration helpers.
- `cases.py`: Lazy case-generation helpers (`energy_angle_cases`, `fixed_angle_cases`, `monochromator_cases`) and monochromator angle generation.
- `theta_search.py`: Single-energy multilayer theta-search logic (`run_multilayer_theta_search`) and scan helpers.
diff --git a/docs/api/simulation/single-simulation.md b/docs/api/simulation/single-simulation.md
index fed32e2..cf3a39a 100644
--- a/docs/api/simulation/single-simulation.md
+++ b/docs/api/simulation/single-simulation.md
@@ -1,6 +1,7 @@
# Single simulation
-Core API for one RCWA solve.
+Core API for one electromagnetic grating solve. Select the modal RCWA or
+Nevière differential-method path with `solver=`.
```{eval-rst}
.. autofunction:: grax.run_simulation
diff --git a/docs/conf.py b/docs/conf.py
index 5d292e0..163e1c8 100644
--- a/docs/conf.py
+++ b/docs/conf.py
@@ -65,7 +65,7 @@
}
html_theme = "furo"
-html_static_path = ["_static"]
+html_static_path = ["_static"] if (Path(__file__).resolve().parent / "_static").is_dir() else []
html_title = "grax documentation"
templates_path = ["_templates"]
diff --git a/docs/developer/index.md b/docs/developer/index.md
index 7050774..71f9af5 100644
--- a/docs/developer/index.md
+++ b/docs/developer/index.md
@@ -1,12 +1,19 @@
# Developer documentation
This section is for contributors and maintainers who need to understand how the
-high-level API reaches the numerical RCWA implementation.
+high-level API reaches the numerical solvers.
+
+`grax` ships two selectable solver paths behind one interface: modal RCWA and
+the Nevière differential method. They share Fourier/discretization and
+boundary-response infrastructure, but use different layer-propagation methods.
+Read [RCWA theory](rcwa-theory.md) and the
+[Nevière differential method](neviere-theory.md) together for the two paths.
```{toctree}
:maxdepth: 1
rcwa-theory
+neviere-theory
physics-to-code
solver-flow
module-guide
diff --git a/docs/developer/module-guide.md b/docs/developer/module-guide.md
index 216f916..883f33b 100644
--- a/docs/developer/module-guide.md
+++ b/docs/developer/module-guide.md
@@ -14,7 +14,7 @@ This guide summarizes the source layout for contributors.
- `stacks.py`: coating stack models above the substrate surface
- `simulation/`: simulation workflows and orchestration (see package organization)
- `models.py`: typed result dataclasses and small compatibility containers
- - `core.py`: one-point RCWA execution and legacy plotting/comparison helpers
+ - `core.py`: one-point solver dispatch and legacy plotting/comparison helpers
- `batch.py`: generic batch execution, checkpointing, subprocess execution, and worker calibration helpers
- `cases.py`: lazy case-generation helpers and monochromator angle generation
- `theta_search.py`: single-energy multilayer theta-search logic and scan helpers
@@ -22,9 +22,16 @@ This guide summarizes the source layout for contributors.
- `serialization.py`: JSON/checkpoint serialization for single and case results
- `parameter_sweep.py`: repeated simulations for numerical convergence and
parameter studies
-- `rcwa_1d.py`: native one-dimensional TE-style RCWA numerical core
+- `solvers/`: the one-dimensional electromagnetic solvers
+ - `common.py`: shared types, `res0`/`res1`, the Fourier machinery, the layer
+ field operators (including the Li/fast-Fourier-factorization rules for TM),
+ the interface-response cascade, and the efficiency extraction
+ - `rcwa.py`: modal (eigen-decomposed) layer solve and `res2`
+ - `neviere.py`: Nevière differential method, `res2_dm`, and `NeviereOptions`
+- `rcwa_1d.py`: re-export shim keeping the historical `grax.rcwa_1d` import path
+ working. New code should import from `grax.solvers`
- `roughness.py`: roughness post-processing models and diagnostics (currently
- scalar Debye-Waller damping used by `rcwa_1d.res2()`)
+ scalar Debye-Waller damping applied by both solvers)
- `slag.py`: legacy SLAG convenience helpers built on the generic public API
## Optimization package
@@ -48,15 +55,22 @@ to a scalar complex refractive index at a requested photon energy.
Change `simulation/` when user-facing orchestration, result packaging,
checkpointing, plotting, or validation behavior changes.
-Change `rcwa_1d.py` when the Fourier conversion, stack solve, polarization
-support, or diffraction-output calculation changes. Change `roughness.py` when
-roughness model math or diagnostics change.
+Change `solvers/common.py` when the Fourier conversion, the layer field
+operators, the interface cascade, or the diffraction-output calculation changes:
+that code is shared, so both solvers move together. Change `solvers/rcwa.py` or
+`solvers/neviere.py` only when one solver's own propagation changes. Adding a
+third solver means supplying a per-layer block builder to
+`solve_stack_from_layer_blocks()` and extending `SOLVER_NAMES` in
+`simulation/core.py`.
+
+Change `roughness.py` when roughness model math or diagnostics change.
## Reading order for new maintainers
-1. `examples/manual_single_simulation_example/manual_single_simulation.py`
+1. `examples/simulation/single_simulation/single_simulation.py`
2. `examples/simulation/fixed_angle_sweep/fixed_angle_sweep.py`
3. `src/grax/simulation/` (package overview in docs/api/simulation/package-organization.md)
4. `src/grax/gratings.py`
5. `src/grax/materials.py` and `src/grax/stacks.py`
-6. `src/grax/rcwa_1d.py`
+6. `src/grax/solvers/` (start with `common.py`, then read `rcwa.py` and
+ `neviere.py` as the two propagation implementations)
diff --git a/docs/developer/neviere-theory.md b/docs/developer/neviere-theory.md
new file mode 100644
index 0000000..ca874e4
--- /dev/null
+++ b/docs/developer/neviere-theory.md
@@ -0,0 +1,169 @@
+# Nevière differential method
+
+The differential method is one of `grax`'s two selectable electromagnetic solver
+paths, selected with `solver="neviere"`. It solves the same physical problem as the RCWA solver in
+[RCWA theory](rcwa-theory.md) and shares most of its machinery; this page
+describes only what differs and why the two agree.
+
+The method is due to Nevière, Vincent and Petit {cite}`neviere1974differential`,
+extended to multilayer (Bragg–Fresnel) stacks in {cite}`neviere1994multilayer`,
+and treated at length in {cite}`neviere2003light`.
+
+## What differs from RCWA
+
+Both solvers expand the fields and the permittivity in the same truncated
+Fourier basis along `x`, and both reduce one grating period to a set of coupled
+ordinary differential equations in the depth direction `z`. They differ in one
+step only:
+
+- **RCWA** treats each layer as invariant in `z`, eigen-decomposes its field
+ operator once, and propagates the layer analytically through the resulting
+ modal exponentials.
+- **The differential method** integrates the coupled system numerically in `z`
+ with a fourth-order Runge–Kutta scheme, without ever forming the modes.
+
+Everything before that step (`res1`, the Fourier coefficients, the layer field
+operators) and everything after it (the interface cascade, the Rayleigh
+expansion in the semi-infinite media, the Poynting-flux efficiencies) is one
+shared implementation in `grax.solvers.common`.
+
+## The coupled system
+
+Write `F` for the tangential field that is continuous across every interface,
+and `G` for its conjugate tangential partner:
+
+| Polarization | `F` | `G` |
+| --- | --- | --- |
+| TE (`s`) | `E_y` | `dE_y/dz` |
+| TM (`p`) | `H_y` | `E_x = [[1/ε]] dH_y/dz` |
+
+Maxwell's equations then reduce to a first-order system in the Fourier
+coefficients:
+
+```
+d/dz [F; G] = [[0, A], [B, 0]] [F; G]
+```
+
+with
+
+- **TE:** `A = I`, `B = Kx² − k0² [[ε]]`
+- **TM:** `A = [[1/ε]]⁻¹`, `B = Kx [[ε]]⁻¹ Kx − k0² I`
+
+where `Kx = diag(kx_m)` holds the in-plane wavevector of each retained order and
+`[[·]]` denotes a Toeplitz convolution matrix built from Fourier coefficients.
+
+Eliminating `G` recovers the second-order form `d²F/dz² = (A·B) F`, and `A·B` is
+exactly the operator the RCWA solver eigen-decomposes. That is the reason the
+two solvers agree: they are two numerical treatments of one system, not two
+models.
+
+## Fast Fourier factorization
+
+The TM operators above are not the naive Laurent products. `[[ε]]⁻¹` and
+`[[1/ε]]⁻¹` are different matrices, and using the wrong one is the classic cause
+of the differential method's notoriously slow TM convergence. The rules applied
+here are Li's {cite}`li1996formulation`, in the form Popov and Nevière give for
+the differential method {cite}`popov2000gratingtheory`: the inverse rule for the
+product of the discontinuous permittivity with the discontinuous normal field
+component, and the direct rule where both factors are continuous.
+
+In the code these operators come from `layer_field_operators()`, shared with
+RCWA, so the factorization is inherited rather than re-derived.
+
+## Numerical stability
+
+A transfer matrix across a whole grating grows like `exp(|q| d)` in the
+evanescent orders, which overflows for anything but shallow structures. The
+solver therefore never forms one:
+
+1. Each layer is split into sub-blocks whose optical thickness `|q| d` is capped
+ by `NeviereOptions.block_phase`. `|q|` is bounded per layer from the row norm
+ of the layer operator, which is tight for the low-contrast permittivities of
+ X-ray optics.
+2. Each sub-block is integrated with Runge–Kutta into a transfer matrix, then
+ immediately converted into a Dirichlet-to-Neumann interface-response block
+ mapping `[F_top; F_bottom]` to `[G_top; G_bottom]`.
+3. Blocks are combined with `_cascade_boundary_pair()`, which eliminates the
+ shared interface field through a linear solve.
+
+Step 3 is an R-matrix (impedance) propagation, not a transfer-matrix product, so
+no growing exponential is ever accumulated across the stack. The conversion in
+step 2 reproduces the modal block `[[-q coth(qd), q csch(qd)], [-q csch(qd), q
+coth(qd)]]` exactly for a homogeneous slab, which is a useful check when reading
+the code.
+
+In practice this makes the differential method the more robust of the two on
+deep structures: the modal solver evaluates `q / sinh(q d)` across a full layer
+and overflows above roughly seven wavelengths of depth for a high-contrast
+lamellar grating, where the differential method still conserves energy to `1e-9`
+at 167 wavelengths.
+
+## Choosing the step size
+
+Step and sub-block sizes are expressed in optical phase rather than nanometers,
+so one setting behaves consistently across photon energies, grazing angles and
+truncation orders:
+
+- `step_phase` bounds `|q| h` for one Runge–Kutta step. Accuracy improves as its
+ fourth power, while cost grows far more slowly, because most of the per-layer
+ work is the interface conversion and cascade rather than the Runge–Kutta
+ stages.
+- `block_phase` bounds `|q| d` for one explicitly formed transfer matrix. It
+ trades conditioning only; the converged answer does not depend on it.
+
+The Fourier truncation order is the existing `fourier_orders` argument, retaining
+`2·fourier_orders + 1` components. There is no separate truncation setting for
+this solver.
+
+## Sampling the permittivity along z
+
+`NeviereOptions.z_sampling` selects where `ε(x, z)` comes from:
+
+- `"textures"` (default) integrates through the same z-sliced permittivity RCWA
+ uses, so the two solvers see byte-identical geometry and any difference between
+ them is Runge–Kutta truncation error alone. This is the mode used for
+ cross-validation.
+- `"continuous"` re-expands `ε(x, z)` from the true grating profile at every
+ sub-block, which is the textbook differential method. It drops the staircase
+ approximation entirely: its result does not depend on `z_resolution_nm` at all,
+ and it reaches the z-converged answer more cheaply than refining the staircase
+ does.
+
+`"continuous"` needs the grating object to sample the profile between solver
+rows, so it is selected through `grax.run_simulation`, which builds the sampler
+with `build_grating_epsilon_sampler()`.
+
+## Energy balance
+
+`propagating_energy_balance()` sums the propagating reflected and transmitted
+orders. For a lossless structure the total is one; the absorbing materials used
+in the X-ray regime make it legitimately smaller, and the shortfall is the
+absorbed fraction rather than a solver error. Only an upper bound is enforced,
+through `NeviereOptions.energy_balance_tolerance`.
+
+## Internal solver reference
+
+```{autoclass} grax.solvers.neviere.NeviereOptions
+:members:
+```
+
+```{autofunction} grax.solvers.neviere.res2_dm
+```
+
+```{autofunction} grax.solvers.neviere.build_grating_epsilon_sampler
+```
+
+```{autoclass} grax.solvers.neviere.EpsilonSampler
+:members:
+```
+
+```{autofunction} grax.solvers.common.layer_field_operators
+```
+
+```{autofunction} grax.solvers.common.solve_stack_from_layer_blocks
+```
+
+```{autofunction} grax.solvers.common.propagating_energy_balance
+```
+
+The full bibliography is rendered on the [RCWA theory](rcwa-theory.md) page.
diff --git a/docs/developer/physics-to-code.md b/docs/developer/physics-to-code.md
index 0297468..8e15141 100644
--- a/docs/developer/physics-to-code.md
+++ b/docs/developer/physics-to-code.md
@@ -13,14 +13,14 @@ orientation point when changing solver behavior.
| Coating sequence | `SingleLayerStack`, `MultilayerStack` | `grax.stacks` | Defines material layers above the substrate surface |
| Direct simulation | `run_simulation` | `grax.simulation` | Converts user settings into wavelength, wave vector, textures, and solver calls |
| Batch orchestration | `BatchSimulationRunner` | `grax.simulation` | Streams case dictionaries through the single-case solver and yields `CaseExecutionResult` values |
-| Fourier texture conversion | `res1()` | `grax.rcwa_1d` | Converts material textures into Fourier-space texture data |
-| Stack solution | `res2()` | `grax.rcwa_1d` | Solves reflected and transmitted diffraction orders |
-| Diffraction outputs | `DiffractionResult`, `Res2Result` | `grax.rcwa_1d` | Carries orders, angles, amplitudes, and efficiencies back to `simulation.py` |
+| Fourier texture conversion | `res1()` | `grax.solvers` | Converts material textures into Fourier-space texture data |
+| Stack solution | `res2()` | `grax.solvers` | Solves reflected and transmitted diffraction orders |
+| Diffraction outputs | `DiffractionResult`, `Res2Result` | `grax.solvers` | Carries orders, angles, amplitudes, and efficiencies back to `simulation.py` |
## Public boundary
The practical public boundary is `grax.__init__`. User-facing docs should
-prefer symbols exported there. The `grax.rcwa_1d` module remains important
+prefer symbols exported there. The `grax.solvers` module remains important
for contributors, but it is not the first interface users should learn.
## Geometry and materials
diff --git a/docs/developer/rcwa-theory.md b/docs/developer/rcwa-theory.md
index 511f76e..358b748 100644
--- a/docs/developer/rcwa-theory.md
+++ b/docs/developer/rcwa-theory.md
@@ -2,8 +2,9 @@
Rigorous coupled-wave analysis models diffraction from periodic structures by
expanding the electromagnetic fields and material permittivity in Fourier
-orders. In `grax`, the native solver path is currently a one-dimensional
-TE-style implementation for periodic grating profiles used in x-ray optics.
+orders. In `grax`, modal RCWA is one of two selectable electromagnetic solver
+paths; it is a one-dimensional implementation for periodic grating profiles
+used in X-ray optics and is inspired by RETICOLO.
This page gives the minimum physical model needed to understand the code. It is
not a replacement for RCWA references such as {cite}`moharam1995stable` and
diff --git a/docs/developer/solver-flow.md b/docs/developer/solver-flow.md
index 431af4b..6e35ca1 100644
--- a/docs/developer/solver-flow.md
+++ b/docs/developer/solver-flow.md
@@ -3,6 +3,11 @@
This page follows the execution path from public API calls to the numerical
solver routines.
+Two solvers sit at the end of that path. They share every step except the one
+that turns a finite layer into an interface-response block, so the flow below is
+identical for both; only step 12 branches. See
+[Nevière differential method](neviere-theory.md) for what that branch does.
+
## Direct one-point workflow
1. The user creates a grating, usually {class}`grax.LaminarGrating` or
@@ -24,9 +29,13 @@ solver routines.
9. `run_simulation()` calls `res1(wavelength, period, textures, fourier_orders, k_parallel, parm)`.
10. `res1()` normalizes diffraction orders and converts raw textures into
`Texture1D` objects with Fourier coefficients.
-11. `run_simulation()` calls `res2(aa, profile, parm, roughness_sigma_nm=...)`.
-12. `res2()` validates the profile, compresses adjacent identical textures, and
- solves the TE stack.
+11. `run_simulation()` calls `res2(aa, profile, parm, roughness_sigma_nm=...)`,
+ or `res2_dm(...)` when `solver="neviere"`.
+12. The chosen solver validates the profile, compresses adjacent identical
+ textures, builds one interface-response block per layer, and hands them to
+ the shared `solve_stack_from_layer_blocks()`. RCWA builds each block by
+ eigen-decomposing the layer operator; the differential method builds it by
+ integrating the equivalent first-order system in `z`.
13. `res2()` optionally applies scalar Debye-Waller roughness damping for
solver-level roughness.
14. `run_simulation()` finds the requested reflected diffraction order, validates
@@ -78,6 +87,7 @@ Important runtime checks include:
- `res2()` rejects invalid profile arrays.
- The native Python path currently rejects unsupported dimensions and
polarizations.
+- `run_simulation` rejects an unknown `solver` name before doing any work.
## Memory-mode policy
@@ -93,23 +103,28 @@ as a public performance option.
These functions are developer-facing numerical entry points:
-```{autofunction} grax.rcwa_1d.res0
+```{autofunction} grax.solvers.common.res0
+```
+
+```{autofunction} grax.solvers.common.res1
```
-```{autofunction} grax.rcwa_1d.res1
+```{autofunction} grax.solvers.rcwa.res2
```
-```{autofunction} grax.rcwa_1d.res2
+```{autofunction} grax.solvers.neviere.res2_dm
```
-```{autoclass} grax.rcwa_1d.Res1Result
+```{autoclass} grax.solvers.common.Res1Result
:members:
```
-```{autoclass} grax.rcwa_1d.Res2Result
+```{autoclass} grax.solvers.common.Res2Result
:members:
```
-```{autoclass} grax.rcwa_1d.DiffractionResult
+```{autoclass} grax.solvers.common.DiffractionResult
:members:
```
+
+The historical `grax.rcwa_1d` import path still resolves all of these names.
diff --git a/docs/how-to/images/sinusoidal_custom_profile.png b/docs/how-to/images/sinusoidal_custom_profile.png
index 052c31a..36c1f80 100644
Binary files a/docs/how-to/images/sinusoidal_custom_profile.png and b/docs/how-to/images/sinusoidal_custom_profile.png differ
diff --git a/docs/how-to/user-defined-cases.md b/docs/how-to/user-defined-cases.md
index bd68011..543a5ff 100644
--- a/docs/how-to/user-defined-cases.md
+++ b/docs/how-to/user-defined-cases.md
@@ -57,8 +57,8 @@ when omitted.
```python
runner = grax.BatchSimulationRunner(
- default_diffraction_order=diffraction_order,
- default_fourier_orders=25,
+ diffraction_order=diffraction_order,
+ fourier_orders=25,
show_progress=True,
on_error="continue",
)
diff --git a/docs/index.md b/docs/index.md
index 6f4aed4..fbaf39b 100644
--- a/docs/index.md
+++ b/docs/index.md
@@ -2,15 +2,30 @@
*Version {{ release }}*
-`grax` is an independent Python package for one-dimensional RCWA simulations of X-ray diffraction gratings. The current solver implementation is inspired by the one-dimensional RETICOLO approach and currently supports 1D RCWA simulations, including multilayer coating stacks.
+`graxpy` is an independent Python package for one-dimensional X-ray
+diffraction-grating simulations; `grax` is its public Python import. It offers
+two selectable electromagnetic solver paths for the same gratings, materials,
+and workflows:
-On top of the RCWA solver, `grax` provides higher-level abstractions to define and simulate different grating geometries, currently including laminar and blazed gratings, together with user-friendly simulation utilities for single simulations, batch execution, and energy-angle sweeps.
+- modal rigorous coupled-wave analysis (RCWA), inspired by the one-dimensional
+ RETICOLO approach;
+- the Nevière differential method.
+
+The paths share Fourier/discretization infrastructure and differ in how they
+propagate fields through a layer. `solver="rcwa"` remains the default. `grax`
+provides higher-level abstractions for laminar and blazed gratings, multilayer
+coating stacks, single simulations, batch execution, and energy-angle sweeps.
+
+For selection guidance and integration settings, see
+[Choosing a solver](tutorials/choosing-a-solver.md).
The local Web UI includes its own documentation page. Start `grax-web`, then click
`Web docs` in the GUI to read the guide for storage, grating creation,
simulation runs, plotting, exporting, and customization.
-RETICOLO V9 is an important scientific reference and inspiration for this project. `grax` is not an official RETICOLO port or direct translation. If you use `grax`, please also cite RETICOLO:
+RETICOLO V9 is an important scientific reference and inspiration for GraxPy's
+modal RCWA solver. `grax` is not an official RETICOLO port or direct
+translation. If you use `grax`, please also cite RETICOLO:
> [https://doi.org/10.5281/zenodo.14631950](https://doi.org/10.5281/zenodo.14631950)
diff --git a/docs/installation/index.md b/docs/installation/index.md
index 2437c7a..b80c904 100644
--- a/docs/installation/index.md
+++ b/docs/installation/index.md
@@ -57,9 +57,12 @@ python -m pip install -e ".[opt]"
```
```{note}
-The numba backend provides **3.7x speedup** with identical numerical results.
-You can still explicitly specify `backend="numpy"` for parity checks or
-transition-time comparisons, but that path is deprecated.
+Numba accelerates the shared Fourier-coefficient calculation used by both
+electromagnetic solver paths. The resulting speedup depends on the grating,
+Fourier order, and machine; the checked-in benchmarks provide representative
+measurements. It does not JIT the RCWA modal solve or the Nevière differential
+propagation. You can still explicitly specify `backend="numpy"` for parity
+checks or transition-time comparisons, but that path is deprecated.
```
The main documentation focuses on the `grax` simulation package. The
diff --git a/docs/references.bib b/docs/references.bib
index 0cbc151..77fe9a3 100644
--- a/docs/references.bib
+++ b/docs/references.bib
@@ -17,3 +17,41 @@ @article{li1996formulation
number = {9},
pages = {1870--1876}
}
+
+@article{neviere1974differential,
+ author = {Nevière, M. and Vincent, P. and Petit, R.},
+ title = {Sur la théorie du réseau conducteur et ses applications à l'optique},
+ journal = {Nouvelle Revue d'Optique},
+ year = {1974},
+ volume = {5},
+ number = {2},
+ pages = {65--77}
+}
+
+@article{neviere1994multilayer,
+ author = {Nevière, M.},
+ title = {Bragg-Fresnel multilayer gratings: electromagnetic theory},
+ journal = {Journal of the Optical Society of America A},
+ year = {1994},
+ volume = {11},
+ number = {5},
+ pages = {1835--1845}
+}
+
+@book{neviere2003light,
+ author = {Nevière, Michel and Popov, Evgeny},
+ title = {Light Propagation in Periodic Media: Differential Theory and Design},
+ publisher = {CRC Press},
+ address = {Boca Raton},
+ year = {2003}
+}
+
+@article{popov2000gratingtheory,
+ author = {Popov, E. and Nevière, M.},
+ title = {Grating theory: new equations in Fourier space leading to fast converging results for {TM} polarization},
+ journal = {Journal of the Optical Society of America A},
+ year = {2000},
+ volume = {17},
+ number = {10},
+ pages = {1773--1784}
+}
diff --git a/docs/tutorials/acceleration-backend/activate-numba-backend.md b/docs/tutorials/acceleration-backend/activate-numba-backend.md
index 4a059c1..0846dab 100644
--- a/docs/tutorials/acceleration-backend/activate-numba-backend.md
+++ b/docs/tutorials/acceleration-backend/activate-numba-backend.md
@@ -6,8 +6,10 @@ Install `graxpy` normally. The numba backend is part of the standard package:
python -m pip install graxpy
```
-Most user-facing solver calls already default to `backend="numba"`. You can
-still pass it explicitly when you want the choice to be visible in a script:
+Most user-facing solver calls already default to `backend="numba"`. It
+accelerates the Fourier-coefficient calculation shared by RCWA and Nevière,
+before either path propagates fields through the grating. You can still pass it
+explicitly when you want the choice to be visible in a script:
```python
import grax
diff --git a/docs/tutorials/batch-simulations.md b/docs/tutorials/batch-simulations.md
index 4f86399..b7cdc6d 100644
--- a/docs/tutorials/batch-simulations.md
+++ b/docs/tutorials/batch-simulations.md
@@ -14,9 +14,9 @@ Minimal pattern:
```python
runner = grax.BatchSimulationRunner(
- default_diffraction_order=1,
- default_fourier_orders=25,
- default_polarization="p",
+ diffraction_order=1,
+ fourier_orders=25,
+ polarization="p",
show_progress=True,
on_error="continue",
)
diff --git a/docs/tutorials/checkpoints-and-resume.md b/docs/tutorials/checkpoints-and-resume.md
index 34f2d58..5c065a4 100644
--- a/docs/tutorials/checkpoints-and-resume.md
+++ b/docs/tutorials/checkpoints-and-resume.md
@@ -6,9 +6,9 @@ Use checkpointing when a batch run is long or may be interrupted.
```python
runner = grax.BatchSimulationRunner(
- default_diffraction_order=1,
- default_fourier_orders=25,
- default_polarization="p",
+ diffraction_order=1,
+ fourier_orders=25,
+ polarization="p",
checkpoint_dir="results/checkpoints",
checkpoint_interval=1,
resume=True,
diff --git a/docs/tutorials/choosing-a-solver.md b/docs/tutorials/choosing-a-solver.md
new file mode 100644
index 0000000..eda0723
--- /dev/null
+++ b/docs/tutorials/choosing-a-solver.md
@@ -0,0 +1,185 @@
+# Choosing a solver
+
+`grax` ships two selectable electromagnetic solver paths behind one interface:
+modal RCWA and the Nevière differential method. They share Fourier,
+discretization, and output machinery, but use different layer-propagation
+methods. Every entry point takes a `solver` argument and defaults to `"rcwa"`,
+so existing code keeps its current behaviour.
+
+```python
+import grax
+
+grating = grax.LaminarGrating(
+ period_lpermm=400,
+ width_to_period_ratio=0.67,
+ depth_nm=14.9,
+ left_wall_angle_deg=15.0,
+ right_wall_angle_deg=15.0,
+ substrate_material="Si",
+ layer_material="Pt",
+ layer_thickness_nm=28.77,
+ x_resolution_nm=1.0,
+ z_resolution_nm=0.1,
+)
+
+common = dict(
+ grating=grating,
+ energy_ev=300.0,
+ grazing_angle_deg=4.0,
+ fourier_orders=30,
+ polarization="p",
+)
+
+rcwa = grax.run_simulation(**common, solver="rcwa")
+neviere = grax.run_simulation(**common, solver="neviere")
+
+print(rcwa.selected_efficiency, neviere.selected_efficiency)
+```
+
+Each result records which solver produced it:
+
+```python
+assert neviere.solver == "neviere"
+```
+
+## Which one to use
+
+`"rcwa"` remains the default and is the right choice unless you have a specific
+reason to switch.
+
+Reach for `"neviere"` when you want to:
+
+- **Cross-check a result.** The two solvers share their Fourier operators and
+ their efficiency extraction but propagate through the grating by completely
+ different numerics, so agreement is meaningful evidence and disagreement
+ localises quickly.
+- **Model a deep grating.** The modal solver evaluates `q / sinh(q d)` across a
+ whole layer and overflows above roughly seven wavelengths of depth for a
+ high-contrast profile. The differential method caps the optical thickness of
+ anything it forms explicitly and stays stable far beyond that.
+- **Remove the staircase approximation.** With `z_sampling="continuous"` the
+ permittivity is read from the true profile instead of the z-sliced
+ approximation of it (see below).
+
+For the shallow X-ray gratings in `validation/`, the two agree to about `1e-10`
+in absolute efficiency, and the differential method runs two to five times
+faster because it never eigen-decomposes a layer.
+
+## Batch runs
+
+The batch runner takes a default and each case can override it:
+
+```python
+runner = grax.BatchSimulationRunner(
+ fourier_orders=30,
+ solver="neviere",
+)
+
+cases = grax.fixed_angle_cases(
+ grating=grating,
+ energies_ev=[200.0, 300.0, 400.0],
+ grazing_angle_deg=4.0,
+ polarization="p",
+)
+
+# Or per case, to run both solvers over the same sweep:
+mixed = [dict(case, solver=solver) for case in cases for solver in ("rcwa", "neviere")]
+```
+
+The solver is stored in every {class}`grax.CaseExecutionResult` and round-trips
+through checkpoints, so a resumed sweep keeps that provenance.
+
+## Tuning the differential method
+
+{class}`grax.NeviereOptions` controls the integration. The defaults are chosen to
+put the residual against RCWA well below any physically meaningful level, so you
+should rarely need to change them.
+
+```python
+result = grax.run_simulation(
+ **common,
+ solver="neviere",
+ solver_options=grax.NeviereOptions(step_phase=0.005),
+)
+```
+
+| Option | Meaning |
+| --- | --- |
+| `step_phase` | Optical phase per Runge–Kutta step. Accuracy improves as its fourth power; cost grows far more slowly. |
+| `block_phase` | Optical phase per explicitly formed transfer matrix. Affects conditioning only, not the converged answer. |
+| `max_step_nm` | Optional hard cap on the step in nanometers, on top of `step_phase`. |
+| `z_sampling` | `"textures"` (default) or `"continuous"`. |
+| `energy_balance_tolerance` | Upper bound on the summed propagating efficiency; raises when exceeded. |
+
+The Fourier truncation order is the ordinary `fourier_orders` argument, shared
+with the RCWA solver. There is no separate setting for this solver.
+
+A mapping works anywhere an options object does, which is convenient in case
+dictionaries:
+
+```python
+case = dict(case, solver="neviere", solver_options={"step_phase": 0.005})
+```
+
+## Continuous permittivity sampling
+
+Both solvers normally slice the grating into layers of `z_resolution_nm` and
+treat the permittivity as constant within each. That staircase is a
+discretization error you pay for by refining `z_resolution_nm`, which makes every
+solve more expensive.
+
+The differential method can skip it:
+
+```python
+result = grax.run_simulation(
+ **common,
+ solver="neviere",
+ solver_options=grax.NeviereOptions(z_sampling="continuous"),
+)
+```
+
+In this mode the permittivity is re-expanded from the true grating profile at
+every sub-block, so the result does not depend on `z_resolution_nm` at all. On a
+sinusoidal test profile the continuous result matched a staircase converged at
+`z_resolution_nm = 0.005`, while the staircase solvers at `z_resolution_nm = 0.1`
+were still an order of magnitude further away.
+
+Use `"textures"` (the default) when you are comparing against RCWA, since it
+guarantees both solvers see identical geometry. Use `"continuous"` when you want
+the profile itself resolved rather than its staircase approximation.
+
+## Where the solver argument works
+
+Solver selection reaches every workflow, not just one-point solves:
+
+| entrypoint | how to select |
+| --- | --- |
+| {func}`grax.run_simulation` | `solver=`, `solver_options=` |
+| {class}`grax.GratingSimulation` | `solver=`, `solver_options=` |
+| {class}`grax.BatchSimulationRunner` | `solver=`, `solver_options=`, or a per-case `"solver"` key |
+| {func}`grax.run_multilayer_theta_search` | `solver=` — used for all three scan stages |
+| {func}`grax.run_multilayer_theta_search_sweep` | `solver=` |
+| {func}`grax.run_parameter_study` | `solver=` |
+| `grax_opt` measurement fits | `solver` / `solver_options` on the config |
+| Web UI | Solver dropdown in the run form |
+
+Every default is `"rcwa"`, so existing code is unaffected.
+
+Each result records the solver that produced it, and — for the differential
+method — the integration settings, so a checkpoint or saved run is reproducible:
+
+```python
+result.solver # "neviere"
+result.solver_options # {"z_sampling": "textures", "step_phase": 0.02, ...}
+```
+
+See `examples/simulation/neviere_solver/neviere_solver.py` for a runnable
+one-point and energy-sweep comparison, and
+[Nevière differential method](../developer/neviere-theory.md) for the underlying
+formulation.
+
+## Seeing the difference
+
+The three specialist examples in {doc}`solver-difference-examples` cover the
+cases where the choice actually changes something: depth range, staircase
+versus continuous z-sampling, and runtime.
diff --git a/docs/tutorials/energy-angle-sweep.md b/docs/tutorials/energy-angle-sweep.md
index b6d8052..facc0a5 100644
--- a/docs/tutorials/energy-angle-sweep.md
+++ b/docs/tutorials/energy-angle-sweep.md
@@ -10,7 +10,7 @@ row every 50 points for faster execution.
- Sampling: every 50 rows
- `x_resolution_nm = 1.0`
- `z_resolution_nm = 1.0`
-- `default_fourier_orders = 5`
+- `fourier_orders = 5`
```python
from pathlib import Path
@@ -61,8 +61,8 @@ cases = grax.energy_angle_cases(
)
runner = grax.BatchSimulationRunner(
- default_diffraction_order=2,
- default_fourier_orders=5,
+ diffraction_order=2,
+ fourier_orders=5,
show_progress=True,
live_plot=False,
on_error="fail_fast",
diff --git a/docs/tutorials/export-and-plot-results.md b/docs/tutorials/export-and-plot-results.md
index 87d68b9..757d34d 100644
--- a/docs/tutorials/export-and-plot-results.md
+++ b/docs/tutorials/export-and-plot-results.md
@@ -17,7 +17,7 @@ import grax
# results can come from run_simulation(), runner.run_cases(), or a single case
grax.write_all_orders_csv(
results,
- "examples/simulation/fixed_angle_sweep/results/fixed_angle_all_orders.csv",
+ "examples/simulation/fixed_angle_sweep/results/fixed_angle_all_orders_rcwa.csv",
)
```
@@ -49,7 +49,7 @@ import grax
grax.plot_order_subset(
results,
- "examples/simulation/fixed_angle_sweep/results/fixed_angle_orders_1_3.png",
+ "examples/simulation/fixed_angle_sweep/results/fixed_angle_orders_1_3_rcwa.png",
diffraction_orders=[1, 2, 3],
title="Fixed-Angle Sweep: Orders 1-3 Efficiency vs Energy",
)
@@ -63,7 +63,7 @@ You can post-process exported CSV files directly:
import pandas as pd
data = pd.read_csv(
- "examples/simulation/fixed_angle_sweep/results/fixed_angle_all_orders.csv"
+ "examples/simulation/fixed_angle_sweep/results/fixed_angle_all_orders_rcwa.csv"
)
# Keep first diffraction order
diff --git a/docs/tutorials/fixed-angle-sweep.md b/docs/tutorials/fixed-angle-sweep.md
index 7e68a3e..91fc5a5 100644
--- a/docs/tutorials/fixed-angle-sweep.md
+++ b/docs/tutorials/fixed-angle-sweep.md
@@ -29,8 +29,8 @@ cases = grax.fixed_angle_cases(
)
runner = grax.BatchSimulationRunner(
- default_diffraction_order=1,
- default_fourier_orders=20,
+ diffraction_order=1,
+ fourier_orders=20,
show_progress=True,
live_plot=True,
live_plot_x_key="energy_ev",
@@ -39,10 +39,10 @@ runner = grax.BatchSimulationRunner(
)
results = list(runner.run_cases(cases))
-grax.write_all_orders_csv(results, "examples/simulation/fixed_angle_sweep/results/fixed_angle_all_orders.csv")
+grax.write_all_orders_csv(results, "examples/simulation/fixed_angle_sweep/results/fixed_angle_all_orders_rcwa.csv")
grax.plot_order_subset(
results,
- "examples/simulation/fixed_angle_sweep/results/fixed_angle_orders_1_3.png",
+ "examples/simulation/fixed_angle_sweep/results/fixed_angle_orders_1_3_rcwa.png",
diffraction_orders=[1, 2, 3],
title="Fixed-Angle Sweep: Orders 1-3 Efficiency vs Energy",
)
@@ -66,16 +66,13 @@ generated case. Accepted polarization values are `s` and `p`.
See `examples/simulation/fixed_angle_sweep/fixed_angle_sweep.py` for the complete script.
-For a roughness-specific variant, see
-`examples/simulation/fixed_angle_roughness/fixed_angle_roughness.py`. That
-workflow reruns the same fixed-angle laminar sweep for `sigma=0.0`, `0.5`,
-`1.0`, and `2.0 nm`, enables live plotting during each run, and then writes a
-combined first-order comparison figure. The current roughness implementation is
-a per-case scalar Debye-Waller damping model, so the example is intended to
-show how that maintained model changes the spectrum across energy.
+For a roughness-specific workflow, see
+`examples/simulation/fixed_angle_roughness/roughness_kind_comparison.py`.
+It compares the baseline, Debye-Waller, and random-interface models; see
+{doc}`roughness` for its configurable correlation and supercell studies.
```{image} images/simulation/fixed_angle_roughness_order1_comparison.png
-:alt: First-order fixed-angle roughness comparison for four Debye-Waller roughness levels
+:alt: First-order fixed-angle roughness comparison for the baseline, Debye-Waller, and random-interface models
:align: center
:width: 80%
```
diff --git a/docs/tutorials/images/gratings/afm_preprocessing_blazed/01_normalize_scan.png b/docs/tutorials/images/gratings/afm_preprocessing_blazed/01_normalize_scan.png
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new file mode 100644
index 0000000..70797bb
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diff --git a/docs/tutorials/images/simulation/parameter_study_grid.png b/docs/tutorials/images/simulation/parameter_study_grid.png
index 8a04a2e..74b5857 100644
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diff --git a/docs/tutorials/images/simulation/solver_runtime_full.png b/docs/tutorials/images/simulation/solver_runtime_full.png
new file mode 100644
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diff --git a/docs/tutorials/index.md b/docs/tutorials/index.md
index 3b21e59..79345b6 100644
--- a/docs/tutorials/index.md
+++ b/docs/tutorials/index.md
@@ -10,6 +10,8 @@ execution.
materials
gratings
simulations
+choosing-a-solver
+solver-difference-examples
acceleration-backend
optimizer
```
diff --git a/docs/tutorials/monochromator-sweep.md b/docs/tutorials/monochromator-sweep.md
index dc36e86..37e06f1 100644
--- a/docs/tutorials/monochromator-sweep.md
+++ b/docs/tutorials/monochromator-sweep.md
@@ -29,7 +29,7 @@ cases = grax.monochromator_cases(
)
runner = grax.BatchSimulationRunner(
- default_fourier_orders=25,
+ fourier_orders=25,
show_progress=True,
live_plot=True,
live_plot_x_key="energy_ev",
@@ -37,10 +37,10 @@ runner = grax.BatchSimulationRunner(
)
results = list(runner.run_cases(cases))
-grax.write_all_orders_csv(results, "examples/simulation/monochromator_sweep/results/monochromator_all_orders.csv")
+grax.write_all_orders_csv(results, "examples/simulation/monochromator_sweep/results/monochromator_all_orders_rcwa.csv")
grax.plot_order_subset(
results,
- "examples/simulation/monochromator_sweep/results/monochromator_orders_1_3.png",
+ "examples/simulation/monochromator_sweep/results/monochromator_orders_1_3_rcwa.png",
diffraction_orders=[1, 2, 3],
title="Monochromator Sweep: Orders 1-3 Efficiency vs Energy",
)
diff --git a/docs/tutorials/multilayer-theta-search.md b/docs/tutorials/multilayer-theta-search.md
index 25d10bf..17a654e 100644
--- a/docs/tutorials/multilayer-theta-search.md
+++ b/docs/tutorials/multilayer-theta-search.md
@@ -1,7 +1,7 @@
# Multilayer theta search
Use {func}`grax.run_multilayer_theta_search_sweep` when each energy point
-needs its own grazing-angle optimization before the final RCWA solve.
+needs its own grazing-angle optimization before the final selected-solver solve.
The sweep internally performs, for each energy:
@@ -108,3 +108,11 @@ logger.info("Outputs written under: %s", output_dir)
See `examples/simulation/multilayer_theta_search/multilayer_theta_search.py`
for the full runnable script.
+
+## Polarization
+
+The search takes `polarization` (`s`/`TE` or `p`/`TM`, default `s`) and uses it
+for all three stages — rough scan, precise scan and final solve — so the selected
+angle and the reported efficiency come from the same polarization. Because the
+scan maximizes the selected order, `s` and `p` generally settle on slightly
+different angles.
diff --git a/docs/tutorials/multiprocessing.md b/docs/tutorials/multiprocessing.md
index e33b43a..0c98ed7 100644
--- a/docs/tutorials/multiprocessing.md
+++ b/docs/tutorials/multiprocessing.md
@@ -9,9 +9,9 @@ Serial execution:
```python
runner = grax.BatchSimulationRunner(
- default_diffraction_order=1,
- default_fourier_orders=15,
- default_polarization="p",
+ diffraction_order=1,
+ fourier_orders=15,
+ polarization="p",
max_workers=1,
show_progress=True,
)
@@ -21,9 +21,9 @@ Automatic worker selection:
```python
runner = grax.BatchSimulationRunner(
- default_diffraction_order=1,
- default_fourier_orders=15,
- default_polarization="p",
+ diffraction_order=1,
+ fourier_orders=15,
+ polarization="p",
max_workers="auto",
show_progress=True,
)
@@ -33,9 +33,9 @@ Explicit worker count:
```python
runner = grax.BatchSimulationRunner(
- default_diffraction_order=1,
- default_fourier_orders=15,
- default_polarization="p",
+ diffraction_order=1,
+ fourier_orders=15,
+ polarization="p",
max_workers=8,
show_progress=True,
)
diff --git a/docs/tutorials/parameter-study.md b/docs/tutorials/parameter-study.md
index 91d13aa..0614ba3 100644
--- a/docs/tutorials/parameter-study.md
+++ b/docs/tutorials/parameter-study.md
@@ -33,7 +33,7 @@ study = grax.run_parameter_study(
grax.plot_parameter_study(
study,
- output_filename="examples/simulation/parameter_study/results/parameter_study_grid.png",
+ output_filename="examples/simulation/parameter_study/results/parameter_study_grid_rcwa.png",
title="Blazed Parameter Study: Orders vs Fourier/x/z Resolution",
)
```
diff --git a/docs/tutorials/roughness.md b/docs/tutorials/roughness.md
index bf17dec..5fc307e 100644
--- a/docs/tutorials/roughness.md
+++ b/docs/tutorials/roughness.md
@@ -1,97 +1,76 @@
# Roughness
-Use `examples/simulation/fixed_angle_roughness/fixed_angle_roughness.py` to
-compare Debye-Waller and random-interface roughness models across several
-roughness levels in a fixed-angle laminar sweep.
+GraxPy supports two roughness models that enter a simulation at different
+stages:
-This example reuses the fixed-angle simulation pattern, but reruns the same
-energy sweep for `debye-waller` and `random-interface` roughness at:
+- `debye-waller` preserves the discretized grating geometry and applies a
+ scalar Debye-Waller damping factor to the resulting efficiencies.
+- `random-interface` perturbs each material interface before textures are
+ built, so the solver sees the perturbed geometry directly.
-- `sigma=0.0 nm`
-- `sigma=0.5 nm`
-- `sigma=1.0 nm`
-- `sigma=2.0 nm`
-
-Roughness is selected when the grating is built:
+Configure either model on the grating:
```python
-roughness=grax.RoughnessSpec(kind="debye-waller", sigma_nm=0.5)
-roughness=grax.RoughnessSpec(kind="random-interface", sigma_nm=0.5, seed=0)
+roughness = grax.RoughnessSpec(kind="debye-waller", sigma_nm=1.0)
+roughness = grax.RoughnessSpec(
+ kind="random-interface",
+ sigma_nm=1.0,
+ seed=0,
+ correlation_length_nm=10.0,
+)
```
-During execution, each roughness sweep uses the batch runner with:
-
-- `live_plot=True`
-- `live_plot_x_key="energy_ev"`
-- `live_plot_order_count=1`
-- `max_workers="auto"`
-
-That means the first-order efficiency is plotted live while the cases are
-running, and the example also uses multiprocessing through the maintained batch
-execution path.
-
-After the runs finish, the workflow writes one all-orders CSV per roughness
-kind and level, plus a combined comparison plot for diffraction order `1`.
-
-## Explanation
+## Compare roughness models
-Grax supports two roughness implementations that enter the simulation at
-different stages.
+Run the maintained kind-comparison example:
-`debye-waller` roughness keeps the grating geometry unchanged. The RCWA solve
-uses the original discretized structure, and the solver then applies a
-Debye-Waller-style damping factor to the diffraction efficiencies. Use this mode
-when you want the existing scalar roughness correction:
-
-```python
-roughness=grax.RoughnessSpec(kind="debye-waller", sigma_nm=0.5)
+```bash
+python examples/simulation/fixed_angle_roughness/roughness_kind_comparison.py
```
-`random-interface` roughness changes the grating geometry before the RCWA
-textures are built. During texture generation, each material interface receives
-a deterministic random height modulation controlled by `seed`. Because the
-roughness is already represented in the geometry, Debye-Waller damping is not
-applied for this mode:
+By default it compares a no-roughness baseline, 1 nm Debye-Waller roughness,
+and 1 nm random-interface roughness. The random-interface case uses a
+10-supercell correlated field. It writes all-orders CSVs under
+`examples/simulation/fixed_angle_roughness/results_roughness_kind_comparison/`
+and comparison plots under
+`examples/simulation/fixed_angle_roughness/plots_roughness_kind_comparison/`.
+Pass `--solver neviere` to run the same study with the Nevière path, or
+`--family` to run only one model family.
+
+```{figure} images/simulation/fixed_angle_roughness_order1_comparison.png
+:alt: First-order fixed-angle roughness comparison for the baseline, Debye-Waller, and random-interface models.
+:align: center
+:width: 80%
-```python
-roughness=grax.RoughnessSpec(kind="random-interface", sigma_nm=0.5, seed=0)
+The checked-in comparison plot shows the selected-order spectrum for the
+configured baseline and roughness-model cases.
```
-### Correlation length
+## Correlation length and supercells
-The random interface is a **Gaussian random field with a Gaussian
-autocorrelation**, `C(τ) = σ²·exp(−τ²/2ξ²)`, rather than uncorrelated white
-noise. The lateral autocorrelation length `ξ` is set by `correlation_length_nm`:
+Random-interface roughness is a Gaussian random field with Gaussian
+autocorrelation, `C(τ) = σ² exp(−τ² / 2ξ²)`. Use the correlation study to
+compare lateral correlation lengths and the effect of modelling several
+periods as one supercell:
-```python
-roughness=grax.RoughnessSpec(
- kind="random-interface", sigma_nm=0.5, seed=0, correlation_length_nm=250.0
-)
+```bash
+python examples/simulation/fixed_angle_roughness/roughness_correlation.py
```
-- **`None` (default)** — the correlation length defaults to one tenth of the
- grating period, which keeps a visible, physical per-period undulation at any
- pitch.
-- **`0.0`** — reproduces the legacy uncorrelated (per-sample white-noise)
- interface.
-- **`> 0`** — an explicit correlation length in nanometers.
+The default study compares the baseline and Debye-Waller cases with
+random-interface roughness at correlation lengths from 0 to 100 nm, both for
+one period and for a five-supercell field. Its outputs use the corresponding
+`results_roughness_correlation` and `plots_roughness_correlation` directories.
-Real metrology (e.g. an interferometer surface slice after Zernike removal)
-shows correlation lengths of order **~10 µm**. On fine-pitch gratings (period
-≈ 2.5 µm) such long correlations wash out geometrically — a roughness whose
-correlation length exceeds the grating period reduces to a near-constant height
-offset in single-period RCWA — so that long-scale regime is better represented
-by the `debye-waller` kind.
+Use `correlation_length_nm=None` to choose one tenth of the grating period,
+`0.0` for the legacy uncorrelated per-sample field, or a positive value in
+nanometers for an explicit correlation length.
## Per-layer roughness
-Both roughness models can be configured **per layer** instead of using a single
-grating-wide sigma. The value attached to a layer is the roughness of that
-layer's *top* interface; the substrate boundary and any layer without an
-explicit value fall back to the grating-level `RoughnessSpec.sigma_nm`. The
-`kind`, `seed`, and `resolution_factor` stay grating-global.
-
-For a `CustomStack`, set `roughness_sigma_nm` on each `LayerSpec`:
+Both models support per-layer interface roughness. For a `CustomStack`, set
+`roughness_sigma_nm` on each `LayerSpec`; layers without an explicit value use
+the grating-level sigma.
```python
from grax.stacks import LayerSpec, assemble_custom_stack
@@ -110,30 +89,9 @@ grating = grax.LaminarGrating(
)
```
-The built-in stacks expose equivalent per-layer arguments:
-`SingleLayerStack` accepts `layer_roughness_sigma_nm` /
-`top_cap_roughness_sigma_nm`, and `MultilayerStack` accepts
-`material_a_roughness_sigma_nm`, `material_b_roughness_sigma_nm`, and
-`top_cap_roughness_sigma_nm`.
-
-For `random-interface`, each interface is perturbed by its own sigma. For
-`debye-waller`, uncorrelated interfaces add in quadrature, so the per-layer
-sigmas reduce to an effective scalar
-`sigma_eff = sqrt(sum(sigma_i**2))` before damping is applied.
-
-The example plot below compares the no-roughness baseline with both roughness
-implementations at the configured sigma values.
-
-```{image} images/simulation/fixed_angle_roughness_order1_comparison.png
-:alt: First-order fixed-angle roughness comparison for Debye-Waller and random-interface roughness
-:align: center
-:width: 80%
-```
-
-See these files for the complete workflow:
-
-- `examples/simulation/fixed_angle_roughness/fixed_angle_roughness.py`
-- `examples/simulation/fixed_angle_roughness/comparison_fixed_angle_roughness.py`
+For `random-interface`, each interface receives its own perturbation. For
+`debye-waller`, uncorrelated per-interface sigmas combine in quadrature before
+the scalar damping is applied.
-For the baseline fixed-angle workflow without the roughness sweep wrapper, see
+For the baseline fixed-angle workflow without roughness, see
{doc}`fixed-angle-sweep`.
diff --git a/docs/tutorials/simulations.md b/docs/tutorials/simulations.md
index 7c36081..22057b6 100644
--- a/docs/tutorials/simulations.md
+++ b/docs/tutorials/simulations.md
@@ -6,9 +6,9 @@ All simulation entrypoints let you set `polarization` explicitly. The accepted
values are `s` and `p`; the maintained runnable examples in this section set
`polarization="p"` on purpose rather than relying on defaults.
-If you want to see how the current Debye-Waller roughness model changes a
-fixed-angle spectrum, see
-`examples/simulation/fixed_angle_roughness/fixed_angle_roughness.py`.
+For fixed-angle roughness studies, use
+`examples/simulation/fixed_angle_roughness/roughness_kind_comparison.py` or
+`examples/simulation/fixed_angle_roughness/roughness_correlation.py`.
```{toctree}
:maxdepth: 1
diff --git a/docs/tutorials/single-simulation.md b/docs/tutorials/single-simulation.md
index a25055c..b5794be 100644
--- a/docs/tutorials/single-simulation.md
+++ b/docs/tutorials/single-simulation.md
@@ -43,7 +43,13 @@ all_efficiencies = result.efficiency_all
```
This maintained example sets `polarization="p"` explicitly so the script does
-not rely on the library default. Accepted values are `s` and `p`.
+not rely on the library default.
+
+Accepted values are `s` and `p`, plus the aliases `TE` and `TM` — `s` is TE and
+`p` is TM. The alias is resolved on the way in, so a result always reports the
+canonical `s` or `p` whichever spelling you passed. The two names coincide
+because this solver is one-dimensional and classical; see
+{func}`grax.normalize_polarization` for why that qualifier matters.
To save a profile plot before or after running the simulation:
@@ -54,7 +60,7 @@ grating.plot_profile("examples/simulation/single_simulation/results/single_simul
Export helpers accept the typed single result directly:
```python
-grax.write_all_orders_csv(result, "examples/simulation/single_simulation/results/single_simulation.csv")
+grax.write_all_orders_csv(result, "examples/simulation/single_simulation/results/single_simulation_rcwa.csv")
```
See `examples/simulation/single_simulation/single_simulation.py` for the complete script.
diff --git a/docs/tutorials/solver-difference-examples.md b/docs/tutorials/solver-difference-examples.md
new file mode 100644
index 0000000..8e5c05a
--- /dev/null
+++ b/docs/tutorials/solver-difference-examples.md
@@ -0,0 +1,84 @@
+# Where the two solvers differ
+
+GraxPy's modal RCWA and Nevière differential-method paths solve the same
+one-dimensional grating problem through different layer-propagation methods.
+The general comparison example sweeps energy for a representative grating and
+compares the selected diffraction-order efficiency from both paths.
+
+```bash
+python examples/simulation/neviere_solver/neviere_solver.py
+```
+
+The example writes the comparison plot and one CSV per solver to
+`examples/simulation/neviere_solver/results/`.
+
+```{figure} images/simulation/neviere_solver_comparison.png
+:alt: Energy sweep comparing RCWA and Nevière diffraction efficiencies, with their absolute difference below.
+:width: 100%
+
+The upper panel compares the selected-order efficiencies from RCWA and
+Nevière across the energy sweep. The lower panel shows their absolute
+difference.
+```
+
+The examples below show three situations in which the solver choice changes
+what can be represented, how the profile is sampled, or the cost of a solve.
+For general solver-selection guidance, see {doc}`choosing-a-solver`.
+
+## Deep-grating range
+
+```bash
+python examples/simulation/deep_grating_limits/deep_grating_limits.py
+```
+
+This RETICOLO reference geometry sweeps a high-contrast lamellar grating from
+a fraction of a wavelength to deep profiles. The modal RCWA calculation can
+overflow when evanescent orders make its whole-layer propagation ill
+conditioned; the differential method propagates bounded sub-blocks and
+cascades their interface responses.
+
+```{figure} images/simulation/deep_grating_limits_p.png
+:alt: Zeroth-order transmission and energy-balance error as a deep grating is solved by RCWA and Nevière.
+:width: 100%
+
+The upper panel marks where the modal calculation stops. The lower panel shows
+the energy-balance error for the available results.
+```
+
+## Staircase and continuous sampling
+
+```bash
+python examples/simulation/continuous_vs_staircase/continuous_vs_staircase.py
+```
+
+Both solvers use the same z-sliced texture by default. With
+`NeviereOptions(z_sampling="continuous")`, the differential method instead
+re-expands the profile along z, removing the shared staircase approximation.
+
+```{figure} images/simulation/continuous_vs_staircase_p.png
+:alt: Staircase-convergence study comparing RCWA, Nevière texture sampling, and Nevière continuous sampling.
+:width: 100%
+
+The upper panel compares selected-order efficiencies as the z resolution is
+refined. The lower panel measures each staircase result against the continuous
+calculation.
+```
+
+## Runtime
+
+```bash
+python examples/simulation/solver_runtime/solver_runtime.py
+```
+
+The default command records reduced-resolution timings; add `--full` to
+reproduce the checked-in production-resolution comparison. Each timing is
+reported with the maximum all-order efficiency difference, so runtime can be
+read alongside agreement between the two paths.
+
+```{figure} images/simulation/solver_runtime_full.png
+:alt: Production-resolution runtime comparison of RCWA and Nevière for three representative gratings.
+:width: 100%
+
+The bars show seconds per energy point for the checked-in production-resolution
+benchmark cases.
+```
diff --git a/docs/tutorials/user-defined-cases.md b/docs/tutorials/user-defined-cases.md
index a1a485d..508eab6 100644
--- a/docs/tutorials/user-defined-cases.md
+++ b/docs/tutorials/user-defined-cases.md
@@ -51,8 +51,8 @@ for depth_nm in depths_nm:
)
runner = grax.BatchSimulationRunner(
- default_diffraction_order=diffraction_order,
- default_fourier_orders=25,
+ diffraction_order=diffraction_order,
+ fourier_orders=25,
show_progress=True,
on_error="continue",
)
diff --git a/docs/validation/blazed-multilayer.md b/docs/validation/blazed-multilayer.md
index def6f82..245a828 100644
--- a/docs/validation/blazed-multilayer.md
+++ b/docs/validation/blazed-multilayer.md
@@ -41,7 +41,7 @@ The three curves in the comparison figure are obtained as follows:
- `DiffraMod`: reference efficiencies from
`validation/blazed_multilayer/simulation/DiffractMod_CrC_d4.8_N60.dat`
- `grax energy-angle`: the grax sweep in
- `validation/blazed_multilayer/blazed_multilayer_sweep.py`, where
+ `validation/blazed_multilayer/run_rcwa.py`, where
each grax simulation uses the energy and grazing angle pair taken directly
from the DiffraMod table
- `grax theta-search`: the adaptive multilayer theta-search workflow, where
diff --git a/docs/validation/images/blazed_comparison_monochromator_orders_1_3_solver_comparison.png b/docs/validation/images/blazed_comparison_monochromator_orders_1_3_solver_comparison.png
new file mode 100644
index 0000000..bcb7449
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diff --git a/docs/validation/images/blazed_multilayer_all_orders_solver_comparison.png b/docs/validation/images/blazed_multilayer_all_orders_solver_comparison.png
new file mode 100644
index 0000000..e730ed0
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diff --git a/docs/validation/images/comparison_blazed_monochromator_sweep.png b/docs/validation/images/comparison_blazed_monochromator_sweep.png
index 86c2118..e184ce9 100644
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diff --git a/docs/validation/images/comparison_blazed_multilayer_grating_angle.png b/docs/validation/images/comparison_blazed_multilayer_grating_angle.png
index b715f8e..bf85252 100644
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diff --git a/docs/validation/images/comparison_blazed_multilayer_sweep.png b/docs/validation/images/comparison_blazed_multilayer_sweep.png
index 56844f6..5f36849 100644
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diff --git a/docs/validation/images/comparison_blazed_multilayer_sweep_550_600eV.png b/docs/validation/images/comparison_blazed_multilayer_sweep_550_600eV.png
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diff --git a/docs/validation/images/comparison_laminar_150lmm_monochromator.png b/docs/validation/images/comparison_laminar_150lmm_monochromator.png
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diff --git a/docs/validation/images/comparison_laminar_fixed_angle.png b/docs/validation/images/comparison_laminar_fixed_angle.png
index ba252c8..ae1f68e 100644
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diff --git a/docs/validation/images/laminar_150lmm_monochromator_all_orders_solver_comparison.png b/docs/validation/images/laminar_150lmm_monochromator_all_orders_solver_comparison.png
new file mode 100644
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diff --git a/docs/validation/images/laminar_fixed_angle_all_orders_solver_comparison.png b/docs/validation/images/laminar_fixed_angle_all_orders_solver_comparison.png
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diff --git a/docs/validation/index.md b/docs/validation/index.md
index 48745a2..b314331 100644
--- a/docs/validation/index.md
+++ b/docs/validation/index.md
@@ -8,6 +8,11 @@ This section compares `grax` with three external references:
All simulation curves use the same optical constants, and measured data is included for comparison.
+`grax` also ships two selectable solver paths of its own, and
+[RCWA vs Nevière differential method](solver-comparison.md) runs the same
+validation cases through both. Note that REFLEC, one of the external references
+above, is itself a differential-method code.
+
```{toctree}
:maxdepth: 1
@@ -15,4 +20,5 @@ blazed
blazed-multilayer
laminar
laminar-150lmm
+solver-comparison
```
diff --git a/docs/validation/solver-comparison.md b/docs/validation/solver-comparison.md
new file mode 100644
index 0000000..2d29cf4
--- /dev/null
+++ b/docs/validation/solver-comparison.md
@@ -0,0 +1,144 @@
+# RCWA vs Nevière differential method
+
+The other pages in this section compare `grax` against external codes. This one
+compares `grax` against itself: the same validation sweeps run through both of
+its solvers.
+
+The two solvers share their inputs, their Fourier-space operators (including the
+Li/fast-Fourier-factorization rules for TM) and their efficiency extraction, and
+differ only in how they propagate through a layer — RCWA eigen-decomposes it,
+the differential method integrates it with fourth-order Runge–Kutta. They are
+therefore two numerical treatments of one truncated system, and any difference
+between them is integration error rather than a modelling difference.
+
+## Reproducing
+
+Each validation case has a `grating_definition.py` holding the grating and the
+sweep grid, and one runner per solver that imports it:
+
+```bash
+python validation/laminar/run_rcwa.py
+python validation/laminar/run_neviere.py
+python validation/laminar/comparison.py
+```
+
+Both runners read the same definition, so they cannot drift apart in geometry,
+energy grid or truncation. They write `*_rcwa.csv` and `*_neviere.csv` side by
+side, and `comparison.py` overlays both against the external reference codes.
+
+Both sides must come from the same revision; the last section on this page
+explains why the checked-in RCWA artifacts are not usable as one side. The
+per-order deviation figures quoted below come from a developer cross-check tool
+under `tools/`, which is not part of the validation workflow.
+
+## Results
+
+Maximum absolute deviation between the two solvers over every energy of each
+sweep, for reflected orders 1 to 3. `max/peak` normalizes that by the peak
+efficiency of the order, so it reads as a relative figure.
+
+| case | points | order | peak efficiency | max abs | RMS | max/peak |
+| --- | ---: | ---: | ---: | ---: | ---: | ---: |
+| laminar 400 l/mm | 601 | 1 | 0.179 | 5.6e-11 | 9.0e-12 | 3.1e-10 |
+| | | 2 | 0.021 | 1.2e-11 | 2.3e-12 | 5.6e-10 |
+| | | 3 | 0.009 | 6.2e-12 | 1.3e-12 | 6.9e-10 |
+| blazed 600 l/mm | 195 | 1 | 0.254 | 4.2e-12 | 1.6e-12 | 1.7e-11 |
+| | | 2 | 0.138 | 2.2e-12 | 9.5e-13 | 1.6e-11 |
+| | | 3 | 0.029 | 2.3e-12 | 1.2e-12 | 8.1e-11 |
+| laminar 150 l/mm | 496 | 1 | 0.331 | 3.9e-12 | 1.6e-12 | 1.2e-11 |
+| | | 2 | 0.116 | 2.9e-12 | 1.4e-12 | 2.5e-11 |
+| | | 3 | 0.042 | 1.4e-12 | 6.7e-13 | 3.4e-11 |
+| blazed 2400 l/mm multilayer | 173 | 1 | 0.007 | 2.3e-12 | 4.5e-13 | 3.2e-10 |
+| | | 2 | 0.675 | 8.7e-11 | 1.8e-11 | 1.3e-10 |
+| | | 3 | 0.002 | 1.2e-12 | 2.6e-13 | 5.8e-10 |
+
+All four cases run p polarization at the resolution and Fourier truncation each
+sweep normally uses. The `blazed_multilayer` case was run at `--stride 10`, which
+samples 173 of the 1727 reference energy-angle pairs across the full 500 to
+6000 eV range; the others use their full energy grids.
+
+The largest residual, on the laminar 400 l/mm case, is simply the case that
+accumulates the most Runge-Kutta error: it runs the most Fourier orders (30)
+across the most layers (310 slices at `z_resolution_nm = 0.1`).
+
+The differences are at the level of floating-point noise, not of physics. In the
+difference panel of each figure they appear as a jagged band with no structure
+tracking the efficiency curve, which is what accumulated Runge–Kutta truncation
+error looks like; a modelling difference would instead show up correlated with
+the spectral features.
+
+Tightening `NeviereOptions.step_phase` drives the residual down as its fourth
+power, confirming the same thing from the other direction. This is asserted in
+`tests/unit/test_neviere.py::test_neviere_converges_to_rcwa_as_step_phase_shrinks`.
+
+### Why the agreement is this close
+
+The brief for this work anticipated agreement "within a few percent". It is far
+better than that because the two solvers are not independent models of the
+grating — they are independent *propagators* for one shared model. They build
+the same Fourier operators through the same `layer_field_operators()`, see the
+same z-sliced permittivity, and extract efficiencies through the same
+`solve_stack_from_layer_blocks()`. The only thing that differs is how one layer
+is crossed, so the only thing that can differ in the answer is integration
+error.
+
+That makes the comparison a sharp test of the propagation and a weak test of
+everything upstream of it. Errors in the shared geometry, Fourier coefficients or
+flux normalization would move both solvers together and stay invisible here. The
+checks that do bite on the shared parts are the analytic Fresnel and
+energy-conservation tests in `tests/unit/test_neviere.py`, the published RETICOLO
+values in `tests/smoke/test_neviere_solver.py`, and the external-code comparisons
+on the other pages of this section.
+
+## Where the two would be expected to diverge
+
+Nothing in these cases stresses either solver, but the places to watch are:
+
+- **Deep gratings.** The modal solver evaluates `q / sinh(q d)` across a whole
+ layer and overflows above roughly seven wavelengths of depth for a
+ high-contrast profile. The differential method caps the optical thickness of
+ any transfer matrix it forms and remains stable far beyond that. None of the
+ X-ray validation gratings are anywhere near this limit; the effect is covered
+ by `tests/smoke/test_neviere_solver.py`.
+- **Metallic TM.** p-polarization at high permittivity contrast is where the
+ factorization rules matter most. Both solvers use the same rules, so they
+ converge together in the truncation order rather than against each other. All
+ four validation cases run p-polarization.
+- **High-contrast lamellar profiles.** For a genuinely lamellar grating the
+ staircase is exact, so the modal solver's layer treatment is exact and the
+ differential method's is a numerical approximation of it. The residual is
+ bounded by `step_phase` and is visible in the difference panel as a floor
+ rather than as structure.
+- **Continuous versus staircase sampling.** With
+ `NeviereOptions(z_sampling="continuous")` the differential method reads the
+ true profile instead of the shared staircase, so it will *not* match RCWA at a
+ coarse `z_resolution_nm` — it matches a much finer one. The comparisons above
+ use the default `"textures"` sampling so both solvers see identical geometry.
+
+## A note on the checked-in artifacts
+
+The RCWA CSVs committed under each `results/` directory predate several changes
+to the solver and its inputs, so they no longer reproduce from the current code.
+The comparison above therefore uses a fresh RCWA run (`run_rcwa.py`, written to
+`*_rcwa.csv`) rather than the committed files. The drift between the two is:
+
+| case | order 1 max drift | order 1 relative |
+| --- | ---: | ---: |
+| laminar 400 l/mm | 7.5e-3 | 4.1% |
+| blazed 600 l/mm | 6.2e-3 | 2.4% |
+| laminar 150 l/mm | 7.9e-2 | 22% |
+| blazed 2400 l/mm multilayer | 3.1e-4 | 4.5% |
+
+The laminar 150 l/mm figure is not representative of that curve: the drift is
+concentrated in the 12 to 28 eV tail, where the wavelength approaches the
+structure size. Its median drift over the sweep is 2.6e-4, and only 8.3% of
+points exceed 1e-2.
+
+This is independent of the differential method. The current RCWA solver and the
+current differential-method solver agree with each other to the table above;
+both differ from the older artifacts in the same way and by the same amount. For
+scale, on the laminar 400 l/mm case the RMS difference between the current
+solvers and the external references is 0.0024 (DiffractMod), 0.0036 (REFLEC) and
+0.0090 (RETICOLO), so this drift sits inside the spread between established
+codes — but it does mean the committed artifacts should be refreshed before
+they are used as a baseline for anything.
diff --git a/examples/grating/blazed_no_top_cap.py b/examples/grating/blazed_no_top_cap.py
index 295ab4e..a1e56b0 100644
--- a/examples/grating/blazed_no_top_cap.py
+++ b/examples/grating/blazed_no_top_cap.py
@@ -13,7 +13,7 @@
layer_thickness_nm=28.77,
top_cap_material=None,
top_cap_thickness_nm=0.0,
- z_resolution_nm=0.1,
+ z_resolution_nm=0.5,
x_resolution_nm=1.0,
blaze_angle_deg=0.9,
anti_blaze_angle_deg=None,
diff --git a/examples/grating/blazed_with_top_cap.py b/examples/grating/blazed_with_top_cap.py
index 03c3bb2..3ff1ae1 100644
--- a/examples/grating/blazed_with_top_cap.py
+++ b/examples/grating/blazed_with_top_cap.py
@@ -13,7 +13,7 @@
layer_thickness_nm=28.77,
top_cap_material="C",
top_cap_thickness_nm=2.0,
- z_resolution_nm=0.1,
+ z_resolution_nm=0.5,
x_resolution_nm=1.0,
blaze_angle_deg=0.9,
anti_blaze_angle_deg=None,
diff --git a/examples/grating/laminar_no_top_cap.py b/examples/grating/laminar_no_top_cap.py
index 50278f5..b3f1b4d 100644
--- a/examples/grating/laminar_no_top_cap.py
+++ b/examples/grating/laminar_no_top_cap.py
@@ -15,7 +15,7 @@
layer_thickness_nm=28.77,
top_cap_material=None,
top_cap_thickness_nm=0.0,
- z_resolution_nm=0.1,
+ z_resolution_nm=0.5,
x_resolution_nm=1.0,
left_wall_angle_deg=15.0,
right_wall_angle_deg=15.0,
diff --git a/examples/grating/laminar_with_top_cap.py b/examples/grating/laminar_with_top_cap.py
index d2602d2..6a0a4d7 100644
--- a/examples/grating/laminar_with_top_cap.py
+++ b/examples/grating/laminar_with_top_cap.py
@@ -15,7 +15,7 @@
layer_thickness_nm=28.77,
top_cap_material="C",
top_cap_thickness_nm=2.0,
- z_resolution_nm=0.1,
+ z_resolution_nm=0.5,
x_resolution_nm=1.0,
left_wall_angle_deg=15.0,
right_wall_angle_deg=15.0,
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index 052c31a..36c1f80 100644
Binary files a/examples/grating/results/sinusoidal_custom_profile.png and b/examples/grating/results/sinusoidal_custom_profile.png differ
diff --git a/examples/grating/run_all.sh b/examples/grating/run_all.sh
index d6313ca..3bb014a 100755
--- a/examples/grating/run_all.sh
+++ b/examples/grating/run_all.sh
@@ -1,13 +1,15 @@
-#!/bin/bash
+#!/usr/bin/env bash
# Run all grating profile generation scripts
+set -euo pipefail
SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
+PYTHON_BIN="${PYTHON_BIN:-python}"
-python "$SCRIPT_DIR/laminar_no_top_cap.py" "$@"
-python "$SCRIPT_DIR/laminar_with_top_cap.py" "$@"
-python "$SCRIPT_DIR/blazed_no_top_cap.py" "$@"
-python "$SCRIPT_DIR/blazed_with_top_cap.py" "$@"
-python "$SCRIPT_DIR/blazed_multilayer_custom_stack.py" "$@"
-python "$SCRIPT_DIR/sinusoidal_custom_profile.py" "$@"
-python "$SCRIPT_DIR/afm_preprocessing_blazed_profile.py" "$@"
-python "$SCRIPT_DIR/afm_preprocessing_laminar_profile.py" "$@"
+"${PYTHON_BIN}" "$SCRIPT_DIR/laminar_no_top_cap.py" "$@"
+"${PYTHON_BIN}" "$SCRIPT_DIR/laminar_with_top_cap.py" "$@"
+"${PYTHON_BIN}" "$SCRIPT_DIR/blazed_no_top_cap.py" "$@"
+"${PYTHON_BIN}" "$SCRIPT_DIR/blazed_with_top_cap.py" "$@"
+"${PYTHON_BIN}" "$SCRIPT_DIR/blazed_multilayer_custom_stack.py" "$@"
+"${PYTHON_BIN}" "$SCRIPT_DIR/sinusoidal_custom_profile.py" "$@"
+"${PYTHON_BIN}" "$SCRIPT_DIR/afm_preprocessing_blazed_profile.py" "$@"
+"${PYTHON_BIN}" "$SCRIPT_DIR/afm_preprocessing_laminar_profile.py" "$@"
diff --git a/examples/grating/sinusoidal_custom_profile.py b/examples/grating/sinusoidal_custom_profile.py
index 4661613..890c5cc 100644
--- a/examples/grating/sinusoidal_custom_profile.py
+++ b/examples/grating/sinusoidal_custom_profile.py
@@ -43,7 +43,7 @@ def profile_depth_nm(self) -> float:
top_cap_material=None,
top_cap_thickness_nm=0.0,
x_resolution_nm=1.0,
- z_resolution_nm=0.1,
+ z_resolution_nm=0.5,
)
parser = argparse.ArgumentParser(description="Generate custom sinusoidal grating profile plot")
diff --git a/examples/optimizer/optimizer_blazed/0_fit_blazed_grating.py b/examples/optimizer/optimizer_blazed/0_fit_blazed_grating.py
index de3ca3d..bdfb37a 100644
--- a/examples/optimizer/optimizer_blazed/0_fit_blazed_grating.py
+++ b/examples/optimizer/optimizer_blazed/0_fit_blazed_grating.py
@@ -99,43 +99,49 @@ def build_grating(parameters: dict[str, float]) -> BlazedGrating:
"evaluation_energies_ev": list(evaluation_energies_ev),
}
-try:
- result = optimize_to_measurements(spec)
-except ImportError as error:
- print(error)
- print("Install the optional optimizer dependency first: `pip install .[opt]`.")
- raise SystemExit(1) from error
-
-fitted_parameters_path = results_dir / "fitted_parameters.json"
-payload = json.loads(result.result_json_path.read_text(encoding="utf-8"))
-payload["result_json_path"] = str(result.result_json_path)
-payload["trial_history_csv_path"] = str(result.trial_history_csv_path)
-payload["best_fit_plot_path"] = (
- None if result.best_fit_plot_path is None else str(result.best_fit_plot_path)
-)
-payload["loss_history_plot_path"] = (
- None if result.loss_history_plot_path is None else str(result.loss_history_plot_path)
-)
-fitted_parameters_path.write_text(json.dumps(payload, indent=2), encoding="utf-8")
-
-print(f"Measurement: {result.measurement_path}")
-print(f"Optimizer backend request: {optimizer_backend}")
-print(f"Optimizer max_workers request: {optimizer_max_workers}")
-print(
- f"Baseline top-cap setting: use_top_cap={use_top_cap}, "
- f"material={top_cap_material_name if use_top_cap else 'None'}, "
- f"thickness_nm={top_cap_thickness_nm}"
-)
-print(f"Best loss: {result.best_loss:.6g}")
-print(f"Best parameters: {result.best_parameters}")
-print(f"Completed trials: {result.completed_trials}")
-print(f"Stopped early: {result.stopped_early}")
-if result.early_stop_reason is not None:
- print(f"Early-stop reason: {result.early_stop_reason}")
-print(f"Fitted parameters JSON: {fitted_parameters_path}")
-print(f"Best result JSON: {result.result_json_path}")
-print(f"Trial history CSV: {result.trial_history_csv_path}")
-if result.best_fit_plot_path is not None:
- print(f"Best-fit plot: {result.best_fit_plot_path}")
-if result.loss_history_plot_path is not None:
- print(f"Loss-history plot: {result.loss_history_plot_path}")
+
+def main() -> None:
+ try:
+ result = optimize_to_measurements(spec)
+ except ImportError as error:
+ print(error)
+ print("Install the optional optimizer dependency first: `pip install .[opt]`.")
+ raise SystemExit(1) from error
+
+ fitted_parameters_path = results_dir / "fitted_parameters.json"
+ payload = json.loads(result.result_json_path.read_text(encoding="utf-8"))
+ payload["result_json_path"] = str(result.result_json_path)
+ payload["trial_history_csv_path"] = str(result.trial_history_csv_path)
+ payload["best_fit_plot_path"] = (
+ None if result.best_fit_plot_path is None else str(result.best_fit_plot_path)
+ )
+ payload["loss_history_plot_path"] = (
+ None if result.loss_history_plot_path is None else str(result.loss_history_plot_path)
+ )
+ fitted_parameters_path.write_text(json.dumps(payload, indent=2), encoding="utf-8")
+
+ print(f"Measurement: {result.measurement_path}")
+ print(f"Optimizer backend request: {optimizer_backend}")
+ print(f"Optimizer max_workers request: {optimizer_max_workers}")
+ print(
+ f"Baseline top-cap setting: use_top_cap={use_top_cap}, "
+ f"material={top_cap_material_name if use_top_cap else 'None'}, "
+ f"thickness_nm={top_cap_thickness_nm}"
+ )
+ print(f"Best loss: {result.best_loss:.6g}")
+ print(f"Best parameters: {result.best_parameters}")
+ print(f"Completed trials: {result.completed_trials}")
+ print(f"Stopped early: {result.stopped_early}")
+ if result.early_stop_reason is not None:
+ print(f"Early-stop reason: {result.early_stop_reason}")
+ print(f"Fitted parameters JSON: {fitted_parameters_path}")
+ print(f"Best result JSON: {result.result_json_path}")
+ print(f"Trial history CSV: {result.trial_history_csv_path}")
+ if result.best_fit_plot_path is not None:
+ print(f"Best-fit plot: {result.best_fit_plot_path}")
+ if result.loss_history_plot_path is not None:
+ print(f"Loss-history plot: {result.loss_history_plot_path}")
+
+
+if __name__ == "__main__":
+ main()
diff --git a/examples/optimizer/optimizer_blazed/1_run_simulation_design_parameters.py b/examples/optimizer/optimizer_blazed/1_run_simulation_design_parameters.py
index 3567e0f..6384733 100644
--- a/examples/optimizer/optimizer_blazed/1_run_simulation_design_parameters.py
+++ b/examples/optimizer/optimizer_blazed/1_run_simulation_design_parameters.py
@@ -26,70 +26,77 @@
z_resolution_nm,
)
-results_dir.mkdir(parents=True, exist_ok=True)
-silicon = pd.read_csv(optical_constants_dir / "OC_Si_SSTR.dat", sep=r"\s*,\s*|\s+", engine="python")
-silicon.attrs["name"] = "Si"
-gold = pd.read_csv(optical_constants_dir / "OC_Au_SSTR.dat", sep=r"\s*,\s*|\s+", engine="python")
-gold.attrs["name"] = "Au"
-carbon = pd.read_csv(
- optical_constants_dir / "n_C_cxro.txt",
- skiprows=1,
- sep=r"\s*,\s*|\s+",
- engine="python",
-)
-carbon.attrs["name"] = "C"
-top_cap_material = carbon if use_top_cap else None
+def main() -> None:
-measurement = pd.read_csv(
- measurement_path,
- sep=r"\s+",
- header=None,
- names=["energy_ev", "efficiency"],
-).apply(pd.to_numeric, errors="coerce").dropna()
-energies = np.asarray(measurement["energy_ev"], dtype=float)
+ results_dir.mkdir(parents=True, exist_ok=True)
-design_grating = grax.BlazedGrating(
- period_lpermm=period_lpermm,
- blaze_angle_deg=blaze_angle_deg,
- anti_blaze_angle_deg=anti_blaze_angle_deg,
- substrate_material=silicon,
- layer_material=gold,
- layer_thickness_nm=layer_thickness_nm,
- top_cap_material=top_cap_material,
- top_cap_thickness_nm=top_cap_thickness_nm,
- z_resolution_nm=z_resolution_nm,
- x_resolution_nm=x_resolution_nm,
-)
+ silicon = pd.read_csv(optical_constants_dir / "OC_Si_SSTR.dat", sep=r"\s*,\s*|\s+", engine="python")
+ silicon.attrs["name"] = "Si"
+ gold = pd.read_csv(optical_constants_dir / "OC_Au_SSTR.dat", sep=r"\s*,\s*|\s+", engine="python")
+ gold.attrs["name"] = "Au"
+ carbon = pd.read_csv(
+ optical_constants_dir / "n_C_cxro.txt",
+ skiprows=1,
+ sep=r"\s*,\s*|\s+",
+ engine="python",
+ )
+ carbon.attrs["name"] = "C"
+ top_cap_material = carbon if use_top_cap else None
-cases = grax.monochromator_cases(
- grating=design_grating,
- energies_ev=energies,
- period_lpermm=period_lpermm,
- diffraction_order=diffraction_order,
- cff=cff,
- polarization="p",
-)
+ measurement = pd.read_csv(
+ measurement_path,
+ sep=r"\s+",
+ header=None,
+ names=["energy_ev", "efficiency"],
+ ).apply(pd.to_numeric, errors="coerce").dropna()
+ energies = np.asarray(measurement["energy_ev"], dtype=float)
-runner = grax.BatchSimulationRunner(
- default_diffraction_order=diffraction_order,
- default_fourier_orders=fourier_orders,
- max_workers="auto",
- show_progress=True,
- live_plot=False,
- on_error="fail_fast",
- backend="numba",
-)
-results = list(runner.run_cases(cases))
+ design_grating = grax.BlazedGrating(
+ period_lpermm=period_lpermm,
+ blaze_angle_deg=blaze_angle_deg,
+ anti_blaze_angle_deg=anti_blaze_angle_deg,
+ substrate_material=silicon,
+ layer_material=gold,
+ layer_thickness_nm=layer_thickness_nm,
+ top_cap_material=top_cap_material,
+ top_cap_thickness_nm=top_cap_thickness_nm,
+ z_resolution_nm=z_resolution_nm,
+ x_resolution_nm=x_resolution_nm,
+ )
-output_csv_path = results_dir / "simulated_curve_initial.csv"
-grax.write_all_orders_csv(results, output_csv_path)
-print(f"Initial-parameter simulation CSV: {output_csv_path}")
-print(
- "Initial simulation settings: "
- f"cff={cff}, fourier_orders={fourier_orders}, "
- "simulation_backend=numba, "
- f"x_resolution_nm={x_resolution_nm}, z_resolution_nm={z_resolution_nm}, "
- f"top_cap_material={'C' if use_top_cap else 'None'}, "
- f"top_cap_thickness_nm={top_cap_thickness_nm}"
-)
+ cases = grax.monochromator_cases(
+ grating=design_grating,
+ energies_ev=energies,
+ period_lpermm=period_lpermm,
+ diffraction_order=diffraction_order,
+ cff=cff,
+ polarization="p",
+ )
+
+ runner = grax.BatchSimulationRunner(
+ diffraction_order=diffraction_order,
+ fourier_orders=fourier_orders,
+ max_workers="auto",
+ show_progress=True,
+ live_plot=True,
+ on_error="fail_fast",
+ backend="numba",
+ )
+ results = list(runner.run_cases(cases))
+
+ output_csv_path = results_dir / "simulated_curve_initial.csv"
+ grax.write_all_orders_csv(results, output_csv_path)
+ print(f"Initial-parameter simulation CSV: {output_csv_path}")
+ print(
+ "Initial simulation settings: "
+ f"cff={cff}, fourier_orders={fourier_orders}, "
+ "simulation_backend=numba, "
+ f"x_resolution_nm={x_resolution_nm}, z_resolution_nm={z_resolution_nm}, "
+ f"top_cap_material={'C' if use_top_cap else 'None'}, "
+ f"top_cap_thickness_nm={top_cap_thickness_nm}"
+ )
+
+
+if __name__ == "__main__":
+ main()
diff --git a/examples/optimizer/optimizer_blazed/2_run_simulation_fitted_parameters.py b/examples/optimizer/optimizer_blazed/2_run_simulation_fitted_parameters.py
index 714ea64..270a567 100644
--- a/examples/optimizer/optimizer_blazed/2_run_simulation_fitted_parameters.py
+++ b/examples/optimizer/optimizer_blazed/2_run_simulation_fitted_parameters.py
@@ -26,84 +26,91 @@
z_resolution_nm as baseline_z_resolution_nm,
)
-results_dir.mkdir(parents=True, exist_ok=True)
-fitted_parameters_path = results_dir / "fitted_parameters.json"
-if not fitted_parameters_path.exists():
- raise FileNotFoundError(
- f"Missing fitted parameters file: {fitted_parameters_path}. Run 0_fit_blazed_grating.py first."
+def main() -> None:
+
+ results_dir.mkdir(parents=True, exist_ok=True)
+
+ fitted_parameters_path = results_dir / "fitted_parameters.json"
+ if not fitted_parameters_path.exists():
+ raise FileNotFoundError(
+ f"Missing fitted parameters file: {fitted_parameters_path}. Run 0_fit_blazed_grating.py first."
+ )
+
+ silicon = pd.read_csv(optical_constants_dir / "OC_Si_SSTR.dat", sep=r"\s*,\s*|\s+", engine="python")
+ silicon.attrs["name"] = "Si"
+ gold = pd.read_csv(optical_constants_dir / "OC_Au_SSTR.dat", sep=r"\s*,\s*|\s+", engine="python")
+ gold.attrs["name"] = "Au"
+ carbon = pd.read_csv(
+ optical_constants_dir / "n_C_cxro.txt",
+ skiprows=1,
+ sep=r"\s*,\s*|\s+",
+ engine="python",
)
+ carbon.attrs["name"] = "C"
-silicon = pd.read_csv(optical_constants_dir / "OC_Si_SSTR.dat", sep=r"\s*,\s*|\s+", engine="python")
-silicon.attrs["name"] = "Si"
-gold = pd.read_csv(optical_constants_dir / "OC_Au_SSTR.dat", sep=r"\s*,\s*|\s+", engine="python")
-gold.attrs["name"] = "Au"
-carbon = pd.read_csv(
- optical_constants_dir / "n_C_cxro.txt",
- skiprows=1,
- sep=r"\s*,\s*|\s+",
- engine="python",
-)
-carbon.attrs["name"] = "C"
+ measurement = pd.read_csv(
+ measurement_path,
+ sep=r"\s+",
+ header=None,
+ names=["energy_ev", "efficiency"],
+ ).apply(pd.to_numeric, errors="coerce").dropna()
+ energies = np.asarray(measurement["energy_ev"], dtype=float)
-measurement = pd.read_csv(
- measurement_path,
- sep=r"\s+",
- header=None,
- names=["energy_ev", "efficiency"],
-).apply(pd.to_numeric, errors="coerce").dropna()
-energies = np.asarray(measurement["energy_ev"], dtype=float)
-
-payload = json.loads(fitted_parameters_path.read_text(encoding="utf-8"))
-fitted_grating_parameters = {
- "period_lpermm": float(baseline_period_lpermm),
- "blaze_angle_deg": float(baseline_blaze_angle_deg),
- "anti_blaze_angle_deg": float(baseline_anti_blaze_angle_deg),
- "layer_thickness_nm": float(baseline_layer_thickness_nm),
- "top_cap_thickness_nm": float(baseline_top_cap_thickness_nm),
- "x_resolution_nm": float(baseline_x_resolution_nm),
- "z_resolution_nm": float(baseline_z_resolution_nm),
-}
-fitted_grating_parameters.update(dict(payload.get("best_grating_parameters", {})))
-fitted_grating_parameters["substrate_material"] = silicon
-fitted_grating_parameters["layer_material"] = gold
-fitted_grating_parameters["top_cap_material"] = carbon if use_top_cap else None
-fitted_grating = grax.BlazedGrating(**fitted_grating_parameters)
-
-cases = grax.monochromator_cases(
- grating=fitted_grating,
- energies_ev=energies,
- period_lpermm=float(fitted_grating_parameters["period_lpermm"]),
- diffraction_order=int(payload.get("diffraction_order", baseline_diffraction_order)),
- cff=float(payload.get("cff", baseline_cff)),
- polarization="p",
-)
+ payload = json.loads(fitted_parameters_path.read_text(encoding="utf-8"))
+ fitted_grating_parameters = {
+ "period_lpermm": float(baseline_period_lpermm),
+ "blaze_angle_deg": float(baseline_blaze_angle_deg),
+ "anti_blaze_angle_deg": float(baseline_anti_blaze_angle_deg),
+ "layer_thickness_nm": float(baseline_layer_thickness_nm),
+ "top_cap_thickness_nm": float(baseline_top_cap_thickness_nm),
+ "x_resolution_nm": float(baseline_x_resolution_nm),
+ "z_resolution_nm": float(baseline_z_resolution_nm),
+ }
+ fitted_grating_parameters.update(dict(payload.get("best_grating_parameters", {})))
+ fitted_grating_parameters["substrate_material"] = silicon
+ fitted_grating_parameters["layer_material"] = gold
+ fitted_grating_parameters["top_cap_material"] = carbon if use_top_cap else None
+ fitted_grating = grax.BlazedGrating(**fitted_grating_parameters)
-runner = grax.BatchSimulationRunner(
- default_diffraction_order=int(payload.get("diffraction_order", baseline_diffraction_order)),
- default_fourier_orders=int(payload.get("fourier_orders", baseline_fourier_orders)),
- max_workers="auto",
- show_progress=True,
- live_plot=False,
- on_error="fail_fast",
- backend="numba",
-)
-results = list(runner.run_cases(cases))
-
-output_csv_path = results_dir / "simulated_curve_fitted.csv"
-grax.write_all_orders_csv(results, output_csv_path)
-print(f"Fitted-parameter simulation CSV: {output_csv_path}")
-print(
- "Fitted simulation settings: "
- f"cff={float(payload.get('cff', baseline_cff))}, "
- f"fourier_orders={int(payload.get('fourier_orders', baseline_fourier_orders))}, "
- "simulation_backend=numba, "
- f"x_resolution_nm={fitted_grating.x_resolution_nm}, "
- f"z_resolution_nm={fitted_grating.z_resolution_nm}, "
- f"top_cap_material={'C' if use_top_cap else 'None'}, "
- "top_cap_thickness_source=best_grating_parameters"
-)
-print(
- "Baseline defaults (used only if payload fields are missing): "
- f"x_resolution_nm={baseline_x_resolution_nm}, z_resolution_nm={baseline_z_resolution_nm}"
-)
+ cases = grax.monochromator_cases(
+ grating=fitted_grating,
+ energies_ev=energies,
+ period_lpermm=float(fitted_grating_parameters["period_lpermm"]),
+ diffraction_order=int(payload.get("diffraction_order", baseline_diffraction_order)),
+ cff=float(payload.get("cff", baseline_cff)),
+ polarization="p",
+ )
+
+ runner = grax.BatchSimulationRunner(
+ diffraction_order=int(payload.get("diffraction_order", baseline_diffraction_order)),
+ fourier_orders=int(payload.get("fourier_orders", baseline_fourier_orders)),
+ max_workers="auto",
+ show_progress=True,
+ live_plot=True,
+ on_error="fail_fast",
+ backend="numba",
+ )
+ results = list(runner.run_cases(cases))
+
+ output_csv_path = results_dir / "simulated_curve_fitted.csv"
+ grax.write_all_orders_csv(results, output_csv_path)
+ print(f"Fitted-parameter simulation CSV: {output_csv_path}")
+ print(
+ "Fitted simulation settings: "
+ f"cff={float(payload.get('cff', baseline_cff))}, "
+ f"fourier_orders={int(payload.get('fourier_orders', baseline_fourier_orders))}, "
+ "simulation_backend=numba, "
+ f"x_resolution_nm={fitted_grating.x_resolution_nm}, "
+ f"z_resolution_nm={fitted_grating.z_resolution_nm}, "
+ f"top_cap_material={'C' if use_top_cap else 'None'}, "
+ "top_cap_thickness_source=best_grating_parameters"
+ )
+ print(
+ "Baseline defaults (used only if payload fields are missing): "
+ f"x_resolution_nm={baseline_x_resolution_nm}, z_resolution_nm={baseline_z_resolution_nm}"
+ )
+
+
+if __name__ == "__main__":
+ main()
diff --git a/examples/optimizer/optimizer_blazed/3_plot_blazed_fit_comparison.py b/examples/optimizer/optimizer_blazed/3_plot_blazed_fit_comparison.py
index e8b80e7..0ce7ae7 100644
--- a/examples/optimizer/optimizer_blazed/3_plot_blazed_fit_comparison.py
+++ b/examples/optimizer/optimizer_blazed/3_plot_blazed_fit_comparison.py
@@ -8,45 +8,52 @@
import pandas as pd
from example_config import measurement_path, results_dir
-fitted_parameters_path = results_dir / "fitted_parameters.json"
-initial_csv_path = results_dir / "simulated_curve_initial.csv"
-fitted_csv_path = results_dir / "simulated_curve_fitted.csv"
-alternative_fitted_csv_path = results_dir / "simulated_curve_fitted_alternative.csv"
-comparison_plot_path = results_dir / "blazed_fit_measurement_comparison.png"
-
-measurement = pd.read_csv(
- measurement_path,
- sep=r"\s+",
- header=None,
- names=["energy_ev", "efficiency"],
-).apply(pd.to_numeric, errors="coerce").dropna()
-initial_frame = pd.read_csv(initial_csv_path)
-fitted_frame = pd.read_csv(fitted_csv_path)
-alternative_fitted_frame = (
- pd.read_csv(alternative_fitted_csv_path) if alternative_fitted_csv_path.exists() else None
-)
-fitted_parameters = json.loads(fitted_parameters_path.read_text(encoding="utf-8"))
-evaluation_energies_ev = [float(v) for v in fitted_parameters.get("evaluation_energies_ev", [])]
-
-initial_m1 = initial_frame[initial_frame["order"] == -1].sort_values("energy_ev")
-fitted_m1 = fitted_frame[fitted_frame["order"] == -1].sort_values("energy_ev")
-
-figure, axis = plt.subplots(figsize=(11, 7))
-axis.plot(measurement["energy_ev"], measurement["efficiency"], "o", label="Measurement", markersize=2.5)
-axis.plot(initial_m1["energy_ev"], initial_m1["efficiency"], "-", label="Initial design")
-axis.plot(fitted_m1["energy_ev"], fitted_m1["efficiency"], "-", label="Fitted")
-
-if evaluation_energies_ev:
- y_min, y_max = axis.get_ylim()
- axis.vlines(evaluation_energies_ev, y_min, y_max, colors="red", linestyles=":", linewidth=0.8, label="Optimization energies")
- axis.set_ylim(y_min, y_max)
-axis.set_xlabel("Energy (eV)")
-axis.set_ylabel("Efficiency")
-axis.set_title("Blazed fit: measurement vs initial vs fitted")
-axis.grid(alpha=0.3)
-axis.legend(loc="best")
-figure.tight_layout()
-figure.savefig(comparison_plot_path, dpi=200, bbox_inches="tight")
-plt.close(figure)
-
-print(f"Comparison plot: {comparison_plot_path}")
+
+def main() -> None:
+
+ fitted_parameters_path = results_dir / "fitted_parameters.json"
+ initial_csv_path = results_dir / "simulated_curve_initial.csv"
+ fitted_csv_path = results_dir / "simulated_curve_fitted.csv"
+ alternative_fitted_csv_path = results_dir / "simulated_curve_fitted_alternative.csv"
+ comparison_plot_path = results_dir / "blazed_fit_measurement_comparison.png"
+
+ measurement = pd.read_csv(
+ measurement_path,
+ sep=r"\s+",
+ header=None,
+ names=["energy_ev", "efficiency"],
+ ).apply(pd.to_numeric, errors="coerce").dropna()
+ initial_frame = pd.read_csv(initial_csv_path)
+ fitted_frame = pd.read_csv(fitted_csv_path)
+ alternative_fitted_frame = (
+ pd.read_csv(alternative_fitted_csv_path) if alternative_fitted_csv_path.exists() else None
+ )
+ fitted_parameters = json.loads(fitted_parameters_path.read_text(encoding="utf-8"))
+ evaluation_energies_ev = [float(v) for v in fitted_parameters.get("evaluation_energies_ev", [])]
+
+ initial_m1 = initial_frame[initial_frame["order"] == -1].sort_values("energy_ev")
+ fitted_m1 = fitted_frame[fitted_frame["order"] == -1].sort_values("energy_ev")
+
+ figure, axis = plt.subplots(figsize=(11, 7))
+ axis.plot(measurement["energy_ev"], measurement["efficiency"], "o", label="Measurement", markersize=2.5)
+ axis.plot(initial_m1["energy_ev"], initial_m1["efficiency"], "-", label="Initial design")
+ axis.plot(fitted_m1["energy_ev"], fitted_m1["efficiency"], "-", label="Fitted")
+
+ if evaluation_energies_ev:
+ y_min, y_max = axis.get_ylim()
+ axis.vlines(evaluation_energies_ev, y_min, y_max, colors="red", linestyles=":", linewidth=0.8, label="Optimization energies")
+ axis.set_ylim(y_min, y_max)
+ axis.set_xlabel("Energy (eV)")
+ axis.set_ylabel("Efficiency")
+ axis.set_title("Blazed fit: measurement vs initial vs fitted")
+ axis.grid(alpha=0.3)
+ axis.legend(loc="best")
+ figure.tight_layout()
+ figure.savefig(comparison_plot_path, dpi=200, bbox_inches="tight")
+ plt.close(figure)
+
+ print(f"Comparison plot: {comparison_plot_path}")
+
+
+if __name__ == "__main__":
+ main()
diff --git a/examples/optimizer/optimizer_blazed/results/blazed_fit/best_fit.png b/examples/optimizer/optimizer_blazed/results/blazed_fit/best_fit.png
index 0de87b0..182ef6b 100644
Binary files a/examples/optimizer/optimizer_blazed/results/blazed_fit/best_fit.png and b/examples/optimizer/optimizer_blazed/results/blazed_fit/best_fit.png differ
diff --git a/examples/optimizer/optimizer_blazed/results/blazed_fit/best_result.json b/examples/optimizer/optimizer_blazed/results/blazed_fit/best_result.json
index 29e2bee..3e94cde 100644
--- a/examples/optimizer/optimizer_blazed/results/blazed_fit/best_result.json
+++ b/examples/optimizer/optimizer_blazed/results/blazed_fit/best_result.json
@@ -2,7 +2,7 @@
"optimization_mode": "measurement_fit",
"experiment_name": "blazed_fit",
"objective_name": "loss",
- "measurement_path": "/home/jny/projects/graxPy/examples/optimizer/optimizer_blazed/GR600-BEIChem_energy-Cff2.5.dat",
+ "measurement_path": "/Users/vadilonga/projects/graxPy/examples/optimizer/optimizer_blazed/GR600-BEIChem_energy-Cff2.5.dat",
"evaluation_mode": "energy_only",
"evaluation_case_mode": "energy_only",
"evaluation_energies_ev": [
@@ -72,14 +72,14 @@
]
},
"equality_constraints": {},
- "best_loss": 3.422211971978115e-05,
+ "best_loss": 3.331287998447174e-05,
"best_parameters": {
- "blaze_angle_deg": 0.8594103033260448,
+ "blaze_angle_deg": 0.8641036454094532,
"anti_blaze_angle_deg": 2.0,
"top_cap_thickness_nm": 2.0
},
"best_grating_parameters": {
- "blaze_angle_deg": 0.8594103033260448,
+ "blaze_angle_deg": 0.8641036454094532,
"anti_blaze_angle_deg": 2.0,
"top_cap_thickness_nm": 2.0
},
@@ -91,6 +91,11 @@
"early_stop_reason": null,
"backend_requested": "auto",
"backend_effective": "numba",
+ "solver": "rcwa",
+ "solver_options": null,
+ "optimizer_execution_strategy": "trial_batch_runner",
+ "optimizer_requested_max_workers": "auto",
+ "optimizer_resolved_max_workers": 8,
"diffraction_order": 1,
"fourier_orders": 10,
"angle_mode": "cff",
diff --git a/examples/optimizer/optimizer_blazed/results/blazed_fit/blazed_fit_measurement_comparison.png b/examples/optimizer/optimizer_blazed/results/blazed_fit/blazed_fit_measurement_comparison.png
index ff29ba1..1f8cae3 100644
Binary files a/examples/optimizer/optimizer_blazed/results/blazed_fit/blazed_fit_measurement_comparison.png and b/examples/optimizer/optimizer_blazed/results/blazed_fit/blazed_fit_measurement_comparison.png differ
diff --git a/examples/optimizer/optimizer_blazed/results/blazed_fit/fitted_parameters.json b/examples/optimizer/optimizer_blazed/results/blazed_fit/fitted_parameters.json
index 3bcc533..e6ca2d6 100644
--- a/examples/optimizer/optimizer_blazed/results/blazed_fit/fitted_parameters.json
+++ b/examples/optimizer/optimizer_blazed/results/blazed_fit/fitted_parameters.json
@@ -2,7 +2,7 @@
"optimization_mode": "measurement_fit",
"experiment_name": "blazed_fit",
"objective_name": "loss",
- "measurement_path": "/home/jny/projects/graxPy/examples/optimizer/optimizer_blazed/GR600-BEIChem_energy-Cff2.5.dat",
+ "measurement_path": "/Users/vadilonga/projects/graxPy/examples/optimizer/optimizer_blazed/GR600-BEIChem_energy-Cff2.5.dat",
"evaluation_mode": "energy_only",
"evaluation_case_mode": "energy_only",
"evaluation_energies_ev": [
@@ -72,14 +72,14 @@
]
},
"equality_constraints": {},
- "best_loss": 3.422211971978115e-05,
+ "best_loss": 3.331287998447174e-05,
"best_parameters": {
- "blaze_angle_deg": 0.8594103033260448,
+ "blaze_angle_deg": 0.8641036454094532,
"anti_blaze_angle_deg": 2.0,
"top_cap_thickness_nm": 2.0
},
"best_grating_parameters": {
- "blaze_angle_deg": 0.8594103033260448,
+ "blaze_angle_deg": 0.8641036454094532,
"anti_blaze_angle_deg": 2.0,
"top_cap_thickness_nm": 2.0
},
@@ -91,12 +91,17 @@
"early_stop_reason": null,
"backend_requested": "auto",
"backend_effective": "numba",
+ "solver": "rcwa",
+ "solver_options": null,
+ "optimizer_execution_strategy": "trial_batch_runner",
+ "optimizer_requested_max_workers": "auto",
+ "optimizer_resolved_max_workers": 8,
"diffraction_order": 1,
"fourier_orders": 10,
"angle_mode": "cff",
"cff": 2.25,
- "result_json_path": "/home/jny/projects/graxPy/examples/optimizer/optimizer_blazed/results/blazed_fit/best_result.json",
- "trial_history_csv_path": "/home/jny/projects/graxPy/examples/optimizer/optimizer_blazed/results/blazed_fit/trial_history.csv",
- "best_fit_plot_path": "/home/jny/projects/graxPy/examples/optimizer/optimizer_blazed/results/blazed_fit/best_fit.png",
- "loss_history_plot_path": "/home/jny/projects/graxPy/examples/optimizer/optimizer_blazed/results/blazed_fit/optimization_loss_history.png"
+ "result_json_path": "/Users/vadilonga/projects/graxPy/examples/optimizer/optimizer_blazed/results/blazed_fit/best_result.json",
+ "trial_history_csv_path": "/Users/vadilonga/projects/graxPy/examples/optimizer/optimizer_blazed/results/blazed_fit/trial_history.csv",
+ "best_fit_plot_path": "/Users/vadilonga/projects/graxPy/examples/optimizer/optimizer_blazed/results/blazed_fit/best_fit.png",
+ "loss_history_plot_path": "/Users/vadilonga/projects/graxPy/examples/optimizer/optimizer_blazed/results/blazed_fit/optimization_loss_history.png"
}
\ No newline at end of file
diff --git a/examples/optimizer/optimizer_blazed/results/blazed_fit/optimization_loss_history.png b/examples/optimizer/optimizer_blazed/results/blazed_fit/optimization_loss_history.png
index be314fa..7b8e2e2 100644
Binary files a/examples/optimizer/optimizer_blazed/results/blazed_fit/optimization_loss_history.png and b/examples/optimizer/optimizer_blazed/results/blazed_fit/optimization_loss_history.png differ
diff --git a/examples/optimizer/optimizer_blazed/results/blazed_fit/simulated_curve_fitted.csv b/examples/optimizer/optimizer_blazed/results/blazed_fit/simulated_curve_fitted.csv
index 2736fa2..f9ca277 100644
--- a/examples/optimizer/optimizer_blazed/results/blazed_fit/simulated_curve_fitted.csv
+++ b/examples/optimizer/optimizer_blazed/results/blazed_fit/simulated_curve_fitted.csv
@@ -1,15 +1,15 @@
case_id,energy_ev,grazing_angle_deg,order,efficiency,diffraction_angle_deg
-mono-00000000,50.045,4.880034143622709,-10,4.678386970959676e-06,32.03407642483466
-mono-00000000,50.045,4.880034143622709,-9,2.002565806437966e-06,30.390563401396783
-mono-00000000,50.045,4.880034143622709,-8,5.110225692995849e-06,28.66238747828428
-mono-00000000,50.045,4.880034143622709,-7,3.0369807479758893e-05,26.83306829812136
-mono-00000000,50.045,4.880034143622709,-6,1.8521783196551427e-05,24.880171664681967
-mono-00000000,50.045,4.880034143622709,-5,1.8975496733813164e-05,22.771782017983327
-mono-00000000,50.045,4.880034143622709,-4,0.0002509923475839781,20.45972785882188
-mono-00000000,50.045,4.880034143622709,-3,0.0002727193678765724,17.86493378480536
-mono-00000000,50.045,4.880034143622709,-2,0.0005441224806627905,14.83961112712636
-mono-00000000,50.045,4.880034143622709,-1,0.04031029654367879,11.034899121714332
-mono-00000000,50.045,4.880034143622709,0,0.8153838550384832,4.880034143622737
+mono-00000000,50.045,4.880034143622709,-10,2.9607344016415597e-06,32.03407642483466
+mono-00000000,50.045,4.880034143622709,-9,1.44444390951024e-06,30.390563401396783
+mono-00000000,50.045,4.880034143622709,-8,3.0700792216830355e-06,28.66238747828428
+mono-00000000,50.045,4.880034143622709,-7,2.1565717434913626e-05,26.83306829812136
+mono-00000000,50.045,4.880034143622709,-6,1.4636505429073492e-05,24.880171664681967
+mono-00000000,50.045,4.880034143622709,-5,1.2982206322264017e-05,22.771782017983327
+mono-00000000,50.045,4.880034143622709,-4,0.00019687470608324947,20.45972785882188
+mono-00000000,50.045,4.880034143622709,-3,0.00023104031934097642,17.86493378480536
+mono-00000000,50.045,4.880034143622709,-2,0.00044162810157210143,14.83961112712636
+mono-00000000,50.045,4.880034143622709,-1,0.035526326052414736,11.034899121714332
+mono-00000000,50.045,4.880034143622709,0,0.7544658179966702,4.880034143622737
mono-00000000,50.045,4.880034143622709,1,0.0,0.0
mono-00000000,50.045,4.880034143622709,2,0.0,0.0
mono-00000000,50.045,4.880034143622709,3,0.0,0.0
@@ -20,38 +20,17 @@ mono-00000000,50.045,4.880034143622709,7,0.0,0.0
mono-00000000,50.045,4.880034143622709,8,0.0,0.0
mono-00000000,50.045,4.880034143622709,9,0.0,0.0
mono-00000000,50.045,4.880034143622709,10,0.0,0.0
-mono-00000010,57.549,4.55335847744027,-10,5.183919017634401e-06,29.820964651190273
-mono-00000010,57.549,4.55335847744027,-9,3.1514085762191336e-06,28.29610507094654
-mono-00000010,57.549,4.55335847744027,-8,4.0694098790194025e-06,26.691809749441184
-mono-00000010,57.549,4.55335847744027,-7,3.3126625752e-05,24.99269849210836
-mono-00000010,57.549,4.55335847744027,-6,2.6096418658064073e-05,23.1778354864678
-mono-00000010,57.549,4.55335847744027,-5,1.42619118208997e-05,21.217438747204085
-mono-00000010,57.549,4.55335847744027,-4,0.00027297214459027857,19.066561243942104
-mono-00000010,57.549,4.55335847744027,-3,0.0003631054162726358,16.65142976464307
-mono-00000010,57.549,4.55335847744027,-2,0.00045846286160475263,13.834187591702204
-mono-00000010,57.549,4.55335847744027,-1,0.04587482503744788,10.28949452111388
-mono-00000010,57.549,4.55335847744027,0,0.8039961319861653,4.553358477440241
-mono-00000010,57.549,4.55335847744027,1,0.0,0.0
-mono-00000010,57.549,4.55335847744027,2,0.0,0.0
-mono-00000010,57.549,4.55335847744027,3,0.0,0.0
-mono-00000010,57.549,4.55335847744027,4,0.0,0.0
-mono-00000010,57.549,4.55335847744027,5,0.0,0.0
-mono-00000010,57.549,4.55335847744027,6,0.0,0.0
-mono-00000010,57.549,4.55335847744027,7,0.0,0.0
-mono-00000010,57.549,4.55335847744027,8,0.0,0.0
-mono-00000010,57.549,4.55335847744027,9,0.0,0.0
-mono-00000010,57.549,4.55335847744027,10,0.0,0.0
-mono-00000001,50.796,4.84413830130174,-10,4.717131579684789e-06,31.79012523717897
-mono-00000001,50.796,4.84413830130174,-9,2.0980589414621966e-06,30.15974974922453
-mono-00000001,50.796,4.84413830130174,-8,4.978002102637428e-06,28.445279931113525
-mono-00000001,50.796,4.84413830130174,-7,3.0546824739030625e-05,26.630356369479863
-mono-00000001,50.796,4.84413830130174,-6,1.9165361956220828e-05,24.692709564858518
-mono-00000001,50.796,4.84413830130174,-5,1.8426234301719488e-05,22.60065845528048
-mono-00000001,50.796,4.84413830130174,-4,0.00025266979095311075,20.306385939313813
-mono-00000001,50.796,4.84413830130174,-3,0.0002806382709176375,17.73139941623694
-mono-00000001,50.796,4.84413830130174,-2,0.0005347640814969962,14.729002076732911
-mono-00000001,50.796,4.84413830130174,-1,0.040807525506477774,10.952919565040716
-mono-00000001,50.796,4.84413830130174,0,0.8134566455370351,4.84413830130174
+mono-00000001,50.796,4.84413830130174,-10,2.992741034013075e-06,31.79012523717897
+mono-00000001,50.796,4.84413830130174,-9,1.5174361118809673e-06,30.15974974922453
+mono-00000001,50.796,4.84413830130174,-8,2.9883791091918656e-06,28.445279931113525
+mono-00000001,50.796,4.84413830130174,-7,2.1735804856787084e-05,26.630356369479863
+mono-00000001,50.796,4.84413830130174,-6,1.516943518358151e-05,24.692709564858518
+mono-00000001,50.796,4.84413830130174,-5,1.2611046163442725e-05,22.60065845528048
+mono-00000001,50.796,4.84413830130174,-4,0.00019868029876006935,20.306385939313813
+mono-00000001,50.796,4.84413830130174,-3,0.00023825086925000896,17.73139941623694
+mono-00000001,50.796,4.84413830130174,-2,0.00043469680791239154,14.729002076732911
+mono-00000001,50.796,4.84413830130174,-1,0.0360308637941618,10.952919565040716
+mono-00000001,50.796,4.84413830130174,0,0.7535340277796736,4.84413830130174
mono-00000001,50.796,4.84413830130174,1,0.0,0.0
mono-00000001,50.796,4.84413830130174,2,0.0,0.0
mono-00000001,50.796,4.84413830130174,3,0.0,0.0
@@ -62,59 +41,17 @@ mono-00000001,50.796,4.84413830130174,7,0.0,0.0
mono-00000001,50.796,4.84413830130174,8,0.0,0.0
mono-00000001,50.796,4.84413830130174,9,0.0,0.0
mono-00000001,50.796,4.84413830130174,10,0.0,0.0
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mono-00001163,1878.59,0.7998827406493376,3,0.0,0.0
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diff --git a/examples/optimizer/optimizer_blazed/results/blazed_fit/simulated_curve_initial.csv b/examples/optimizer/optimizer_blazed/results/blazed_fit/simulated_curve_initial.csv
index 5ba0fa1..9d467cf 100644
--- a/examples/optimizer/optimizer_blazed/results/blazed_fit/simulated_curve_initial.csv
+++ b/examples/optimizer/optimizer_blazed/results/blazed_fit/simulated_curve_initial.csv
@@ -1,15 +1,15 @@
case_id,energy_ev,grazing_angle_deg,order,efficiency,diffraction_angle_deg
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mono-00000000,50.045,4.880034143622709,2,0.0,0.0
mono-00000000,50.045,4.880034143622709,3,0.0,0.0
@@ -20,59 +20,17 @@ mono-00000000,50.045,4.880034143622709,7,0.0,0.0
mono-00000000,50.045,4.880034143622709,8,0.0,0.0
mono-00000000,50.045,4.880034143622709,9,0.0,0.0
mono-00000000,50.045,4.880034143622709,10,0.0,0.0
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@@ -83,164 +41,17 @@ mono-00000002,51.547,4.80902300671049,7,0.0,0.0
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diff --git a/examples/optimizer/optimizer_blazed/results/blazed_fit/trial_history.csv b/examples/optimizer/optimizer_blazed/results/blazed_fit/trial_history.csv
index 39bcdbe..fda89b5 100644
--- a/examples/optimizer/optimizer_blazed/results/blazed_fit/trial_history.csv
+++ b/examples/optimizer/optimizer_blazed/results/blazed_fit/trial_history.csv
@@ -1,51 +1,51 @@
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+24,3.403163191693262e-05,0.8602869616750703,2.0,2.0
+25,8.503696372486222e-05,0.8018783087449413,3.4458983291176346,0.3
+26,0.00035297063277447066,0.6710411324357026,8.469925208927014,0.3
+27,0.0025532438265068536,0.5,4.55883412628623,0.3
+28,3.3685522168989315e-05,0.8622189983880982,2.0,2.0
+29,0.004481070595519202,1.2,2.0,0.3
+30,3.3729366129139676e-05,0.8628116171423152,2.0,1.9410972838882208
+31,3.3584373226244034e-05,0.8622011906181971,2.0,2.0
+32,3.337231955210161e-05,0.8654234101472872,2.0,2.0
+33,3.370862292744406e-05,0.8644536682803384,2.0,1.9515598016730689
+34,3.3809959166228906e-05,0.8612851246733725,2.0,1.9281292525262759
+35,3.331287998447174e-05,0.8641036454094532,2.0,2.0
+36,3.375994579295409e-05,0.8615913219192095,2.0,1.9625551189984143
+37,0.012361804900913015,1.2,6.814880770583983,0.3
+38,3.3538269273035906e-05,0.8682876832401322,2.0,2.0
+39,3.3502942191388005e-05,0.8633457425670988,2.0,2.0
+40,3.352262915917651e-05,0.8653418344467927,2.0,1.966671946378524
+41,0.00039905860242623426,0.6674454869706006,5.582449095702284,0.3
+42,0.0008178829235139454,1.004670590822886,2.0,2.0
+43,3.3587453690877797e-05,0.8633921993145243,2.0,1.965561400340118
+44,3.341057932451176e-05,0.8645700719585214,2.0,2.0
+45,0.0003922807331689165,0.8537123324463984,3.2718426238010836,0.3
+46,4.638052001458306e-05,0.7734317507524144,3.5331842984154624,0.3
+47,8.148414815736857e-05,0.7906083455636284,3.19368591869461,0.9372902084665028
+48,0.0033958311722367077,0.9242194915965927,10.0,0.3
+49,0.0035359835335288504,0.5,2.0,2.0
diff --git a/examples/optimizer/optimizer_blazed/run_all.sh b/examples/optimizer/optimizer_blazed/run_all.sh
index 44a1377..42b83c9 100755
--- a/examples/optimizer/optimizer_blazed/run_all.sh
+++ b/examples/optimizer/optimizer_blazed/run_all.sh
@@ -2,8 +2,16 @@
set -euo pipefail
SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
+PYTHON_BIN="${PYTHON_BIN:-python}"
-# python "${SCRIPT_DIR}/0_fit_blazed_grating.py"
-# python "${SCRIPT_DIR}/1_run_simulation_design_parameters.py"
-python "${SCRIPT_DIR}/2_run_simulation_fitted_parameters.py"
-python "${SCRIPT_DIR}/3_plot_blazed_fit_comparison.py"
+echo "==> Running 0_fit_blazed_grating.py"
+"${PYTHON_BIN}" "${SCRIPT_DIR}/0_fit_blazed_grating.py"
+
+echo "==> Running 1_run_simulation_design_parameters.py"
+"${PYTHON_BIN}" "${SCRIPT_DIR}/1_run_simulation_design_parameters.py"
+
+echo "==> Running 2_run_simulation_fitted_parameters.py"
+"${PYTHON_BIN}" "${SCRIPT_DIR}/2_run_simulation_fitted_parameters.py"
+
+echo "==> Running 3_plot_blazed_fit_comparison.py"
+"${PYTHON_BIN}" "${SCRIPT_DIR}/3_plot_blazed_fit_comparison.py"
diff --git a/examples/optimizer/optimizer_laminar/0_fit_laminar_grating.py b/examples/optimizer/optimizer_laminar/0_fit_laminar_grating.py
index fa581fe..1695a85 100644
--- a/examples/optimizer/optimizer_laminar/0_fit_laminar_grating.py
+++ b/examples/optimizer/optimizer_laminar/0_fit_laminar_grating.py
@@ -107,39 +107,45 @@ def build_grating(parameters: dict[str, float]) -> LaminarGrating:
"max_workers": optimizer_max_workers,
}
-try:
- result = optimize_to_measurements(spec)
-except ImportError as error:
- print(error)
- print("Install the optional optimizer dependency first: `pip install .[opt]`.")
- raise SystemExit(1) from error
-
-fitted_parameters_path = results_dir / "fitted_parameters.json"
-payload = json.loads(result.result_json_path.read_text(encoding="utf-8"))
-payload["result_json_path"] = str(result.result_json_path)
-payload["trial_history_csv_path"] = str(result.trial_history_csv_path)
-payload["best_fit_plot_path"] = (
- None if result.best_fit_plot_path is None else str(result.best_fit_plot_path)
-)
-payload["loss_history_plot_path"] = (
- None if result.loss_history_plot_path is None else str(result.loss_history_plot_path)
-)
-fitted_parameters_path.write_text(json.dumps(payload, indent=2), encoding="utf-8")
-
-print(f"Measurement: {result.measurement_path}")
-print(f"Optimizer backend request: {optimizer_backend}")
-print(f"Optimizer max_workers request: {optimizer_max_workers}")
-print(f"Batch size: {batch_size}")
-print(f"Best loss: {result.best_loss:.6g}")
-print(f"Best parameters: {result.best_parameters}")
-print(f"Completed trials: {result.completed_trials}")
-print(f"Stopped early: {result.stopped_early}")
-if result.early_stop_reason is not None:
- print(f"Early-stop reason: {result.early_stop_reason}")
-print(f"Fitted parameters JSON: {fitted_parameters_path}")
-print(f"Best result JSON: {result.result_json_path}")
-print(f"Trial history CSV: {result.trial_history_csv_path}")
-if result.best_fit_plot_path is not None:
- print(f"Best-fit plot: {result.best_fit_plot_path}")
-if result.loss_history_plot_path is not None:
- print(f"Loss-history plot: {result.loss_history_plot_path}")
+
+def main() -> None:
+ try:
+ result = optimize_to_measurements(spec)
+ except ImportError as error:
+ print(error)
+ print("Install the optional optimizer dependency first: `pip install .[opt]`.")
+ raise SystemExit(1) from error
+
+ fitted_parameters_path = results_dir / "fitted_parameters.json"
+ payload = json.loads(result.result_json_path.read_text(encoding="utf-8"))
+ payload["result_json_path"] = str(result.result_json_path)
+ payload["trial_history_csv_path"] = str(result.trial_history_csv_path)
+ payload["best_fit_plot_path"] = (
+ None if result.best_fit_plot_path is None else str(result.best_fit_plot_path)
+ )
+ payload["loss_history_plot_path"] = (
+ None if result.loss_history_plot_path is None else str(result.loss_history_plot_path)
+ )
+ fitted_parameters_path.write_text(json.dumps(payload, indent=2), encoding="utf-8")
+
+ print(f"Measurement: {result.measurement_path}")
+ print(f"Optimizer backend request: {optimizer_backend}")
+ print(f"Optimizer max_workers request: {optimizer_max_workers}")
+ print(f"Batch size: {batch_size}")
+ print(f"Best loss: {result.best_loss:.6g}")
+ print(f"Best parameters: {result.best_parameters}")
+ print(f"Completed trials: {result.completed_trials}")
+ print(f"Stopped early: {result.stopped_early}")
+ if result.early_stop_reason is not None:
+ print(f"Early-stop reason: {result.early_stop_reason}")
+ print(f"Fitted parameters JSON: {fitted_parameters_path}")
+ print(f"Best result JSON: {result.result_json_path}")
+ print(f"Trial history CSV: {result.trial_history_csv_path}")
+ if result.best_fit_plot_path is not None:
+ print(f"Best-fit plot: {result.best_fit_plot_path}")
+ if result.loss_history_plot_path is not None:
+ print(f"Loss-history plot: {result.loss_history_plot_path}")
+
+
+if __name__ == "__main__":
+ main()
diff --git a/examples/optimizer/optimizer_laminar/0b_fit_laminar_grating_tied_walls.py b/examples/optimizer/optimizer_laminar/0b_fit_laminar_grating_tied_walls.py
index 9aaa3c6..717d988 100644
--- a/examples/optimizer/optimizer_laminar/0b_fit_laminar_grating_tied_walls.py
+++ b/examples/optimizer/optimizer_laminar/0b_fit_laminar_grating_tied_walls.py
@@ -109,39 +109,45 @@ def build_grating(parameters: dict[str, float]) -> LaminarGrating:
"max_workers": optimizer_max_workers,
}
-try:
- result = optimize_to_measurements(spec)
-except ImportError as error:
- print(error)
- print("Install the optional optimizer dependency first: `pip install .[opt]`.")
- raise SystemExit(1) from error
-
-fitted_parameters_path = tied_wall_results_dir / "fitted_parameters.json"
-payload = json.loads(result.result_json_path.read_text(encoding="utf-8"))
-payload["result_json_path"] = str(result.result_json_path)
-payload["trial_history_csv_path"] = str(result.trial_history_csv_path)
-payload["best_fit_plot_path"] = (
- None if result.best_fit_plot_path is None else str(result.best_fit_plot_path)
-)
-payload["loss_history_plot_path"] = (
- None if result.loss_history_plot_path is None else str(result.loss_history_plot_path)
-)
-fitted_parameters_path.write_text(json.dumps(payload, indent=2), encoding="utf-8")
-
-print(f"Measurement: {result.measurement_path}")
-print(f"Optimizer backend request: {optimizer_backend}")
-print(f"Optimizer max_workers request: {optimizer_max_workers}")
-print(f"Batch size: {batch_size}")
-print(f"Best loss: {result.best_loss:.6g}")
-print(f"Best parameters: {result.best_parameters}")
-print(f"Completed trials: {result.completed_trials}")
-print(f"Stopped early: {result.stopped_early}")
-if result.early_stop_reason is not None:
- print(f"Early-stop reason: {result.early_stop_reason}")
-print(f"Fitted parameters JSON: {fitted_parameters_path}")
-print(f"Best result JSON: {result.result_json_path}")
-print(f"Trial history CSV: {result.trial_history_csv_path}")
-if result.best_fit_plot_path is not None:
- print(f"Best-fit plot: {result.best_fit_plot_path}")
-if result.loss_history_plot_path is not None:
- print(f"Loss-history plot: {result.loss_history_plot_path}")
+
+def main() -> None:
+ try:
+ result = optimize_to_measurements(spec)
+ except ImportError as error:
+ print(error)
+ print("Install the optional optimizer dependency first: `pip install .[opt]`.")
+ raise SystemExit(1) from error
+
+ fitted_parameters_path = tied_wall_results_dir / "fitted_parameters.json"
+ payload = json.loads(result.result_json_path.read_text(encoding="utf-8"))
+ payload["result_json_path"] = str(result.result_json_path)
+ payload["trial_history_csv_path"] = str(result.trial_history_csv_path)
+ payload["best_fit_plot_path"] = (
+ None if result.best_fit_plot_path is None else str(result.best_fit_plot_path)
+ )
+ payload["loss_history_plot_path"] = (
+ None if result.loss_history_plot_path is None else str(result.loss_history_plot_path)
+ )
+ fitted_parameters_path.write_text(json.dumps(payload, indent=2), encoding="utf-8")
+
+ print(f"Measurement: {result.measurement_path}")
+ print(f"Optimizer backend request: {optimizer_backend}")
+ print(f"Optimizer max_workers request: {optimizer_max_workers}")
+ print(f"Batch size: {batch_size}")
+ print(f"Best loss: {result.best_loss:.6g}")
+ print(f"Best parameters: {result.best_parameters}")
+ print(f"Completed trials: {result.completed_trials}")
+ print(f"Stopped early: {result.stopped_early}")
+ if result.early_stop_reason is not None:
+ print(f"Early-stop reason: {result.early_stop_reason}")
+ print(f"Fitted parameters JSON: {fitted_parameters_path}")
+ print(f"Best result JSON: {result.result_json_path}")
+ print(f"Trial history CSV: {result.trial_history_csv_path}")
+ if result.best_fit_plot_path is not None:
+ print(f"Best-fit plot: {result.best_fit_plot_path}")
+ if result.loss_history_plot_path is not None:
+ print(f"Loss-history plot: {result.loss_history_plot_path}")
+
+
+if __name__ == "__main__":
+ main()
diff --git a/examples/optimizer/optimizer_laminar/1_run_simulation_design_parameters.py b/examples/optimizer/optimizer_laminar/1_run_simulation_design_parameters.py
index 257f606..512cb28 100644
--- a/examples/optimizer/optimizer_laminar/1_run_simulation_design_parameters.py
+++ b/examples/optimizer/optimizer_laminar/1_run_simulation_design_parameters.py
@@ -27,80 +27,87 @@
z_resolution_nm,
)
-results_dir.mkdir(parents=True, exist_ok=True)
-silicon = pd.read_csv(
- optical_constants_dir / "n_Si_cxro.txt",
- skiprows=1,
- sep=r"\s*,\s*|\s+",
- engine="python",
-)
-silicon.attrs["name"] = "Si"
+def main() -> None:
-platinum = pd.read_csv(
- optical_constants_dir / "n_Pt_cxro.txt",
- skiprows=1,
- sep=r"\s*,\s*|\s+",
- engine="python",
-)
-platinum.attrs["name"] = "Pt"
+ results_dir.mkdir(parents=True, exist_ok=True)
-carbon = pd.read_csv(
- optical_constants_dir / "n_C_cxro.txt",
- skiprows=1,
- sep=r"\s*,\s*|\s+",
- engine="python",
-)
-carbon.attrs["name"] = "C"
+ silicon = pd.read_csv(
+ optical_constants_dir / "n_Si_cxro.txt",
+ skiprows=1,
+ sep=r"\s*,\s*|\s+",
+ engine="python",
+ )
+ silicon.attrs["name"] = "Si"
-measurement = pd.read_csv(
- measurement_path,
- sep=";",
- skiprows=3,
- decimal=",",
- names=["energy_ev", "efficiency"],
-).dropna()
-energies = np.asarray(measurement["energy_ev"], dtype=float)
-
-design_grating = grax.LaminarGrating(
- period_lpermm=period_lpermm,
- width_to_period_ratio=width_to_period_ratio,
- depth_nm=depth_nm,
- left_wall_angle_deg=left_wall_angle_deg,
- right_wall_angle_deg=right_wall_angle_deg,
- substrate_material=silicon,
- layer_material=platinum,
- layer_thickness_nm=layer_thickness_nm,
- top_cap_material=carbon,
- top_cap_thickness_nm=top_cap_thickness_nm,
- z_resolution_nm=z_resolution_nm,
- x_resolution_nm=x_resolution_nm,
-)
+ platinum = pd.read_csv(
+ optical_constants_dir / "n_Pt_cxro.txt",
+ skiprows=1,
+ sep=r"\s*,\s*|\s+",
+ engine="python",
+ )
+ platinum.attrs["name"] = "Pt"
-cases = grax.fixed_angle_cases(
- grating=design_grating,
- energies_ev=energies,
- grazing_angle_deg=grazing_angle_deg,
- polarization="p",
-)
+ carbon = pd.read_csv(
+ optical_constants_dir / "n_C_cxro.txt",
+ skiprows=1,
+ sep=r"\s*,\s*|\s+",
+ engine="python",
+ )
+ carbon.attrs["name"] = "C"
-runner = grax.BatchSimulationRunner(
- default_diffraction_order=diffraction_order,
- default_fourier_orders=fourier_orders,
- max_workers="auto",
- show_progress=True,
- live_plot=False,
- on_error="fail_fast",
- backend="numba",
-)
-results = list(runner.run_cases(cases))
+ measurement = pd.read_csv(
+ measurement_path,
+ sep=";",
+ skiprows=3,
+ decimal=",",
+ names=["energy_ev", "efficiency"],
+ ).dropna()
+ energies = np.asarray(measurement["energy_ev"], dtype=float)
-output_csv_path = results_dir / "simulated_curve_initial.csv"
-grax.write_all_orders_csv(results, output_csv_path)
+ design_grating = grax.LaminarGrating(
+ period_lpermm=period_lpermm,
+ width_to_period_ratio=width_to_period_ratio,
+ depth_nm=depth_nm,
+ left_wall_angle_deg=left_wall_angle_deg,
+ right_wall_angle_deg=right_wall_angle_deg,
+ substrate_material=silicon,
+ layer_material=platinum,
+ layer_thickness_nm=layer_thickness_nm,
+ top_cap_material=carbon,
+ top_cap_thickness_nm=top_cap_thickness_nm,
+ z_resolution_nm=z_resolution_nm,
+ x_resolution_nm=x_resolution_nm,
+ )
-print(f"Initial-parameter simulation CSV: {output_csv_path}")
-print(
- "Initial simulation settings: "
- f"grazing_angle_deg={grazing_angle_deg}, "
- f"fourier_orders={fourier_orders}, simulation_backend=numba"
-)
+ cases = grax.fixed_angle_cases(
+ grating=design_grating,
+ energies_ev=energies,
+ grazing_angle_deg=grazing_angle_deg,
+ polarization="p",
+ )
+
+ runner = grax.BatchSimulationRunner(
+ diffraction_order=diffraction_order,
+ fourier_orders=fourier_orders,
+ max_workers="auto",
+ show_progress=True,
+ live_plot=True,
+ on_error="fail_fast",
+ backend="numba",
+ )
+ results = list(runner.run_cases(cases))
+
+ output_csv_path = results_dir / "simulated_curve_initial.csv"
+ grax.write_all_orders_csv(results, output_csv_path)
+
+ print(f"Initial-parameter simulation CSV: {output_csv_path}")
+ print(
+ "Initial simulation settings: "
+ f"grazing_angle_deg={grazing_angle_deg}, "
+ f"fourier_orders={fourier_orders}, simulation_backend=numba"
+ )
+
+
+if __name__ == "__main__":
+ main()
diff --git a/examples/optimizer/optimizer_laminar/2_run_simulation_fitted_parameters.py b/examples/optimizer/optimizer_laminar/2_run_simulation_fitted_parameters.py
index cf165f3..c5df521 100644
--- a/examples/optimizer/optimizer_laminar/2_run_simulation_fitted_parameters.py
+++ b/examples/optimizer/optimizer_laminar/2_run_simulation_fitted_parameters.py
@@ -18,79 +18,86 @@
simulation_backend as baseline_simulation_backend,
)
-results_dir.mkdir(parents=True, exist_ok=True)
-fitted_parameters_path = results_dir / "fitted_parameters.json"
-if not fitted_parameters_path.exists():
- raise FileNotFoundError(
- f"Missing fitted parameters file: {fitted_parameters_path}. Run 0_fit_laminar_grating.py first."
+def main() -> None:
+
+ results_dir.mkdir(parents=True, exist_ok=True)
+
+ fitted_parameters_path = results_dir / "fitted_parameters.json"
+ if not fitted_parameters_path.exists():
+ raise FileNotFoundError(
+ f"Missing fitted parameters file: {fitted_parameters_path}. Run 0_fit_laminar_grating.py first."
+ )
+
+ silicon = pd.read_csv(
+ optical_constants_dir / "n_Si_cxro.txt",
+ skiprows=1,
+ sep=r"\s*,\s*|\s+",
+ engine="python",
)
+ silicon.attrs["name"] = "Si"
-silicon = pd.read_csv(
- optical_constants_dir / "n_Si_cxro.txt",
- skiprows=1,
- sep=r"\s*,\s*|\s+",
- engine="python",
-)
-silicon.attrs["name"] = "Si"
+ platinum = pd.read_csv(
+ optical_constants_dir / "n_Pt_cxro.txt",
+ skiprows=1,
+ sep=r"\s*,\s*|\s+",
+ engine="python",
+ )
+ platinum.attrs["name"] = "Pt"
-platinum = pd.read_csv(
- optical_constants_dir / "n_Pt_cxro.txt",
- skiprows=1,
- sep=r"\s*,\s*|\s+",
- engine="python",
-)
-platinum.attrs["name"] = "Pt"
+ carbon = pd.read_csv(
+ optical_constants_dir / "n_C_cxro.txt",
+ skiprows=1,
+ sep=r"\s*,\s*|\s+",
+ engine="python",
+ )
+ carbon.attrs["name"] = "C"
-carbon = pd.read_csv(
- optical_constants_dir / "n_C_cxro.txt",
- skiprows=1,
- sep=r"\s*,\s*|\s+",
- engine="python",
-)
-carbon.attrs["name"] = "C"
+ measurement = pd.read_csv(
+ measurement_path,
+ sep=";",
+ skiprows=3,
+ decimal=",",
+ names=["energy_ev", "efficiency"],
+ ).dropna()
+ energies = np.asarray(measurement["energy_ev"], dtype=float)
-measurement = pd.read_csv(
- measurement_path,
- sep=";",
- skiprows=3,
- decimal=",",
- names=["energy_ev", "efficiency"],
-).dropna()
-energies = np.asarray(measurement["energy_ev"], dtype=float)
-
-payload = json.loads(fitted_parameters_path.read_text(encoding="utf-8"))
-fitted_grating_parameters = dict(payload["best_grating_parameters"])
-fitted_grating_parameters["substrate_material"] = silicon
-fitted_grating_parameters["layer_material"] = platinum
-fitted_grating_parameters["top_cap_material"] = carbon
-fitted_grating = grax.LaminarGrating(**fitted_grating_parameters)
-
-cases = grax.fixed_angle_cases(
- grating=fitted_grating,
- energies_ev=energies,
- grazing_angle_deg=grazing_angle_deg,
- polarization="p",
-)
+ payload = json.loads(fitted_parameters_path.read_text(encoding="utf-8"))
+ fitted_grating_parameters = dict(payload["best_grating_parameters"])
+ fitted_grating_parameters["substrate_material"] = silicon
+ fitted_grating_parameters["layer_material"] = platinum
+ fitted_grating_parameters["top_cap_material"] = carbon
+ fitted_grating = grax.LaminarGrating(**fitted_grating_parameters)
-runner = grax.BatchSimulationRunner(
- default_diffraction_order=int(payload.get("diffraction_order", baseline_diffraction_order)),
- default_fourier_orders=int(payload.get("fourier_orders", baseline_fourier_orders)),
- max_workers="auto",
- show_progress=True,
- live_plot=False,
- on_error="fail_fast",
- backend="numba",
-)
-results = list(runner.run_cases(cases))
+ cases = grax.fixed_angle_cases(
+ grating=fitted_grating,
+ energies_ev=energies,
+ grazing_angle_deg=grazing_angle_deg,
+ polarization="p",
+ )
-output_csv_path = results_dir / "simulated_curve_fitted.csv"
-grax.write_all_orders_csv(results, output_csv_path)
+ runner = grax.BatchSimulationRunner(
+ diffraction_order=int(payload.get("diffraction_order", baseline_diffraction_order)),
+ fourier_orders=int(payload.get("fourier_orders", baseline_fourier_orders)),
+ max_workers="auto",
+ show_progress=True,
+ live_plot=True,
+ on_error="fail_fast",
+ backend="numba",
+ )
+ results = list(runner.run_cases(cases))
-print(f"Fitted-parameter simulation CSV: {output_csv_path}")
-print(
- "Fitted simulation settings: "
- f"grazing_angle_deg={grazing_angle_deg}, "
- f"fourier_orders={int(payload.get('fourier_orders', baseline_fourier_orders))}, "
- "simulation_backend=numba"
-)
+ output_csv_path = results_dir / "simulated_curve_fitted.csv"
+ grax.write_all_orders_csv(results, output_csv_path)
+
+ print(f"Fitted-parameter simulation CSV: {output_csv_path}")
+ print(
+ "Fitted simulation settings: "
+ f"grazing_angle_deg={grazing_angle_deg}, "
+ f"fourier_orders={int(payload.get('fourier_orders', baseline_fourier_orders))}, "
+ "simulation_backend=numba"
+ )
+
+
+if __name__ == "__main__":
+ main()
diff --git a/examples/optimizer/optimizer_laminar/2b_run_simulation_tied_wall_fitted_parameters.py b/examples/optimizer/optimizer_laminar/2b_run_simulation_tied_wall_fitted_parameters.py
index 353b301..f2f176b 100644
--- a/examples/optimizer/optimizer_laminar/2b_run_simulation_tied_wall_fitted_parameters.py
+++ b/examples/optimizer/optimizer_laminar/2b_run_simulation_tied_wall_fitted_parameters.py
@@ -18,80 +18,87 @@
simulation_backend as baseline_simulation_backend,
)
-tied_wall_results_dir.mkdir(parents=True, exist_ok=True)
-fitted_parameters_path = tied_wall_results_dir / "fitted_parameters.json"
-if not fitted_parameters_path.exists():
- raise FileNotFoundError(
- f"Missing fitted parameters file: {fitted_parameters_path}. "
- "Run 0b_fit_laminar_grating_tied_walls.py first."
+def main() -> None:
+
+ tied_wall_results_dir.mkdir(parents=True, exist_ok=True)
+
+ fitted_parameters_path = tied_wall_results_dir / "fitted_parameters.json"
+ if not fitted_parameters_path.exists():
+ raise FileNotFoundError(
+ f"Missing fitted parameters file: {fitted_parameters_path}. "
+ "Run 0b_fit_laminar_grating_tied_walls.py first."
+ )
+
+ silicon = pd.read_csv(
+ optical_constants_dir / "n_Si_cxro.txt",
+ skiprows=1,
+ sep=r"\s*,\s*|\s+",
+ engine="python",
)
+ silicon.attrs["name"] = "Si"
-silicon = pd.read_csv(
- optical_constants_dir / "n_Si_cxro.txt",
- skiprows=1,
- sep=r"\s*,\s*|\s+",
- engine="python",
-)
-silicon.attrs["name"] = "Si"
+ platinum = pd.read_csv(
+ optical_constants_dir / "n_Pt_cxro.txt",
+ skiprows=1,
+ sep=r"\s*,\s*|\s+",
+ engine="python",
+ )
+ platinum.attrs["name"] = "Pt"
-platinum = pd.read_csv(
- optical_constants_dir / "n_Pt_cxro.txt",
- skiprows=1,
- sep=r"\s*,\s*|\s+",
- engine="python",
-)
-platinum.attrs["name"] = "Pt"
+ carbon = pd.read_csv(
+ optical_constants_dir / "n_C_cxro.txt",
+ skiprows=1,
+ sep=r"\s*,\s*|\s+",
+ engine="python",
+ )
+ carbon.attrs["name"] = "C"
-carbon = pd.read_csv(
- optical_constants_dir / "n_C_cxro.txt",
- skiprows=1,
- sep=r"\s*,\s*|\s+",
- engine="python",
-)
-carbon.attrs["name"] = "C"
+ measurement = pd.read_csv(
+ measurement_path,
+ sep=";",
+ skiprows=3,
+ decimal=",",
+ names=["energy_ev", "efficiency"],
+ ).dropna()
+ energies = np.asarray(measurement["energy_ev"], dtype=float)
-measurement = pd.read_csv(
- measurement_path,
- sep=";",
- skiprows=3,
- decimal=",",
- names=["energy_ev", "efficiency"],
-).dropna()
-energies = np.asarray(measurement["energy_ev"], dtype=float)
-
-payload = json.loads(fitted_parameters_path.read_text(encoding="utf-8"))
-fitted_grating_parameters = dict(payload["best_grating_parameters"])
-fitted_grating_parameters["substrate_material"] = silicon
-fitted_grating_parameters["layer_material"] = platinum
-fitted_grating_parameters["top_cap_material"] = carbon
-fitted_grating = grax.LaminarGrating(**fitted_grating_parameters)
-
-cases = grax.fixed_angle_cases(
- grating=fitted_grating,
- energies_ev=energies,
- grazing_angle_deg=grazing_angle_deg,
- polarization="p",
-)
+ payload = json.loads(fitted_parameters_path.read_text(encoding="utf-8"))
+ fitted_grating_parameters = dict(payload["best_grating_parameters"])
+ fitted_grating_parameters["substrate_material"] = silicon
+ fitted_grating_parameters["layer_material"] = platinum
+ fitted_grating_parameters["top_cap_material"] = carbon
+ fitted_grating = grax.LaminarGrating(**fitted_grating_parameters)
-runner = grax.BatchSimulationRunner(
- default_diffraction_order=int(payload.get("diffraction_order", baseline_diffraction_order)),
- default_fourier_orders=int(payload.get("fourier_orders", baseline_fourier_orders)),
- max_workers="auto",
- show_progress=True,
- live_plot=False,
- on_error="fail_fast",
- backend="numba",
-)
-results = list(runner.run_cases(cases))
+ cases = grax.fixed_angle_cases(
+ grating=fitted_grating,
+ energies_ev=energies,
+ grazing_angle_deg=grazing_angle_deg,
+ polarization="p",
+ )
-output_csv_path = tied_wall_results_dir / "simulated_curve_fitted.csv"
-grax.write_all_orders_csv(results, output_csv_path)
+ runner = grax.BatchSimulationRunner(
+ diffraction_order=int(payload.get("diffraction_order", baseline_diffraction_order)),
+ fourier_orders=int(payload.get("fourier_orders", baseline_fourier_orders)),
+ max_workers="auto",
+ show_progress=True,
+ live_plot=True,
+ on_error="fail_fast",
+ backend="numba",
+ )
+ results = list(runner.run_cases(cases))
-print(f"Tied-wall fitted-parameter simulation CSV: {output_csv_path}")
-print(
- "Tied-wall simulation settings: "
- f"grazing_angle_deg={grazing_angle_deg}, "
- f"fourier_orders={int(payload.get('fourier_orders', baseline_fourier_orders))}, "
- "simulation_backend=numba"
-)
+ output_csv_path = tied_wall_results_dir / "simulated_curve_fitted.csv"
+ grax.write_all_orders_csv(results, output_csv_path)
+
+ print(f"Tied-wall fitted-parameter simulation CSV: {output_csv_path}")
+ print(
+ "Tied-wall simulation settings: "
+ f"grazing_angle_deg={grazing_angle_deg}, "
+ f"fourier_orders={int(payload.get('fourier_orders', baseline_fourier_orders))}, "
+ "simulation_backend=numba"
+ )
+
+
+if __name__ == "__main__":
+ main()
diff --git a/examples/optimizer/optimizer_laminar/3_plot_laminar_fit_comparison.py b/examples/optimizer/optimizer_laminar/3_plot_laminar_fit_comparison.py
index 2e00e03..dd4d421 100644
--- a/examples/optimizer/optimizer_laminar/3_plot_laminar_fit_comparison.py
+++ b/examples/optimizer/optimizer_laminar/3_plot_laminar_fit_comparison.py
@@ -8,114 +8,121 @@
import pandas as pd
from example_config import measurement_path, results_dir, tied_wall_results_dir
-results_dir.mkdir(parents=True, exist_ok=True)
-tied_wall_results_dir.mkdir(parents=True, exist_ok=True)
-fitted_parameters_path = results_dir / "fitted_parameters.json"
-tied_wall_fitted_parameters_path = tied_wall_results_dir / "fitted_parameters.json"
-initial_csv_path = results_dir / "simulated_curve_initial.csv"
-fitted_csv_path = results_dir / "simulated_curve_fitted.csv"
-tied_wall_fitted_csv_path = tied_wall_results_dir / "simulated_curve_fitted.csv"
-comparison_plot_path = results_dir / "laminar_fit_measurement_comparison.png"
+def main() -> None:
-if not fitted_parameters_path.exists():
- raise FileNotFoundError(
- f"Missing fitted parameters file: {fitted_parameters_path}. "
- "Run 0_fit_laminar_grating.py first."
- )
-if not tied_wall_fitted_parameters_path.exists():
- raise FileNotFoundError(
- f"Missing tied-wall fitted parameters file: {tied_wall_fitted_parameters_path}. "
- "Run 0b_fit_laminar_grating_tied_walls.py first."
+ results_dir.mkdir(parents=True, exist_ok=True)
+ tied_wall_results_dir.mkdir(parents=True, exist_ok=True)
+
+ fitted_parameters_path = results_dir / "fitted_parameters.json"
+ tied_wall_fitted_parameters_path = tied_wall_results_dir / "fitted_parameters.json"
+ initial_csv_path = results_dir / "simulated_curve_initial.csv"
+ fitted_csv_path = results_dir / "simulated_curve_fitted.csv"
+ tied_wall_fitted_csv_path = tied_wall_results_dir / "simulated_curve_fitted.csv"
+ comparison_plot_path = results_dir / "laminar_fit_measurement_comparison.png"
+
+ if not fitted_parameters_path.exists():
+ raise FileNotFoundError(
+ f"Missing fitted parameters file: {fitted_parameters_path}. "
+ "Run 0_fit_laminar_grating.py first."
+ )
+ if not tied_wall_fitted_parameters_path.exists():
+ raise FileNotFoundError(
+ f"Missing tied-wall fitted parameters file: {tied_wall_fitted_parameters_path}. "
+ "Run 0b_fit_laminar_grating_tied_walls.py first."
+ )
+ if not initial_csv_path.exists():
+ raise FileNotFoundError(
+ f"Missing initial simulation CSV: {initial_csv_path}. "
+ "Run 1_run_simulation_design_parameters.py first."
+ )
+ if not fitted_csv_path.exists():
+ raise FileNotFoundError(
+ f"Missing fitted simulation CSV: {fitted_csv_path}. "
+ "Run 2_run_simulation_fitted_parameters.py first."
+ )
+ if not tied_wall_fitted_csv_path.exists():
+ raise FileNotFoundError(
+ f"Missing tied-wall fitted simulation CSV: {tied_wall_fitted_csv_path}. "
+ "Run 2b_run_simulation_tied_wall_fitted_parameters.py first."
+ )
+
+ measurement = pd.read_csv(
+ measurement_path,
+ sep=";",
+ skiprows=3,
+ decimal=",",
+ names=["energy_ev", "efficiency"],
+ ).dropna()
+ initial_frame = pd.read_csv(initial_csv_path)
+ fitted_frame = pd.read_csv(fitted_csv_path)
+ tied_wall_fitted_frame = pd.read_csv(tied_wall_fitted_csv_path)
+ fitted_parameters = json.loads(fitted_parameters_path.read_text(encoding="utf-8"))
+ tied_wall_fitted_parameters = json.loads(
+ tied_wall_fitted_parameters_path.read_text(encoding="utf-8")
)
-if not initial_csv_path.exists():
- raise FileNotFoundError(
- f"Missing initial simulation CSV: {initial_csv_path}. "
- "Run 1_run_simulation_design_parameters.py first."
+ evaluation_energies_ev = [
+ float(energy_ev) for energy_ev in fitted_parameters.get("evaluation_energies_ev", [])
+ ]
+ tied_wall_evaluation_energies_ev = [
+ float(energy_ev)
+ for energy_ev in tied_wall_fitted_parameters.get("evaluation_energies_ev", [])
+ ]
+
+ initial_m1 = initial_frame[initial_frame["order"] == -1].sort_values("energy_ev")
+ fitted_m1 = fitted_frame[fitted_frame["order"] == -1].sort_values("energy_ev")
+ tied_wall_fitted_m1 = (
+ tied_wall_fitted_frame[tied_wall_fitted_frame["order"] == -1]
+ .sort_values("energy_ev")
)
-if not fitted_csv_path.exists():
- raise FileNotFoundError(
- f"Missing fitted simulation CSV: {fitted_csv_path}. "
- "Run 2_run_simulation_fitted_parameters.py first."
+
+ figure, axis = plt.subplots(figsize=(11, 7))
+ axis.plot(
+ measurement["energy_ev"],
+ measurement["efficiency"],
+ "o",
+ label="Measurement",
+ markersize=3.0,
)
-if not tied_wall_fitted_csv_path.exists():
- raise FileNotFoundError(
- f"Missing tied-wall fitted simulation CSV: {tied_wall_fitted_csv_path}. "
- "Run 2b_run_simulation_tied_wall_fitted_parameters.py first."
+ axis.plot(initial_m1["energy_ev"], initial_m1["efficiency"], "-", label="Initial design")
+ axis.plot(fitted_m1["energy_ev"], fitted_m1["efficiency"], "-", label="Standard fit")
+ axis.plot(
+ tied_wall_fitted_m1["energy_ev"],
+ tied_wall_fitted_m1["efficiency"],
+ "-",
+ label="Tied-wall fit",
)
+ if evaluation_energies_ev:
+ y_min, y_max = axis.get_ylim()
+ axis.vlines(
+ evaluation_energies_ev,
+ y_min,
+ y_max,
+ colors="red",
+ linestyles=":",
+ linewidth=0.8,
+ label="Optimization energies",
+ )
+ axis.set_ylim(y_min, y_max)
+ if tied_wall_evaluation_energies_ev and tied_wall_evaluation_energies_ev != evaluation_energies_ev:
+ axis.vlines(
+ tied_wall_evaluation_energies_ev,
+ *axis.get_ylim(),
+ colors="purple",
+ linestyles="--",
+ linewidth=0.6,
+ label="Tied-wall energies",
+ )
+ axis.set_xlabel("Energy (eV)")
+ axis.set_ylabel("Efficiency")
+ axis.set_title("Laminar fit: measurement vs initial, standard fit, and tied-wall fit")
+ axis.legend(loc="best")
+ figure.tight_layout()
+ figure.savefig(comparison_plot_path, dpi=200, bbox_inches="tight")
+ plt.close(figure)
-measurement = pd.read_csv(
- measurement_path,
- sep=";",
- skiprows=3,
- decimal=",",
- names=["energy_ev", "efficiency"],
-).dropna()
-initial_frame = pd.read_csv(initial_csv_path)
-fitted_frame = pd.read_csv(fitted_csv_path)
-tied_wall_fitted_frame = pd.read_csv(tied_wall_fitted_csv_path)
-fitted_parameters = json.loads(fitted_parameters_path.read_text(encoding="utf-8"))
-tied_wall_fitted_parameters = json.loads(
- tied_wall_fitted_parameters_path.read_text(encoding="utf-8")
-)
-evaluation_energies_ev = [
- float(energy_ev) for energy_ev in fitted_parameters.get("evaluation_energies_ev", [])
-]
-tied_wall_evaluation_energies_ev = [
- float(energy_ev)
- for energy_ev in tied_wall_fitted_parameters.get("evaluation_energies_ev", [])
-]
-
-initial_m1 = initial_frame[initial_frame["order"] == -1].sort_values("energy_ev")
-fitted_m1 = fitted_frame[fitted_frame["order"] == -1].sort_values("energy_ev")
-tied_wall_fitted_m1 = (
- tied_wall_fitted_frame[tied_wall_fitted_frame["order"] == -1]
- .sort_values("energy_ev")
-)
+ print(f"Comparison plot: {comparison_plot_path}")
-figure, axis = plt.subplots(figsize=(11, 7))
-axis.plot(
- measurement["energy_ev"],
- measurement["efficiency"],
- "o",
- label="Measurement",
- markersize=3.0,
-)
-axis.plot(initial_m1["energy_ev"], initial_m1["efficiency"], "-", label="Initial design")
-axis.plot(fitted_m1["energy_ev"], fitted_m1["efficiency"], "-", label="Standard fit")
-axis.plot(
- tied_wall_fitted_m1["energy_ev"],
- tied_wall_fitted_m1["efficiency"],
- "-",
- label="Tied-wall fit",
-)
-if evaluation_energies_ev:
- y_min, y_max = axis.get_ylim()
- axis.vlines(
- evaluation_energies_ev,
- y_min,
- y_max,
- colors="red",
- linestyles=":",
- linewidth=0.8,
- label="Optimization energies",
- )
- axis.set_ylim(y_min, y_max)
-if tied_wall_evaluation_energies_ev and tied_wall_evaluation_energies_ev != evaluation_energies_ev:
- axis.vlines(
- tied_wall_evaluation_energies_ev,
- *axis.get_ylim(),
- colors="purple",
- linestyles="--",
- linewidth=0.6,
- label="Tied-wall energies",
- )
-axis.set_xlabel("Energy (eV)")
-axis.set_ylabel("Efficiency")
-axis.set_title("Laminar fit: measurement vs initial, standard fit, and tied-wall fit")
-axis.legend(loc="best")
-figure.tight_layout()
-figure.savefig(comparison_plot_path, dpi=200, bbox_inches="tight")
-plt.close(figure)
-print(f"Comparison plot: {comparison_plot_path}")
+if __name__ == "__main__":
+ main()
diff --git a/examples/optimizer/optimizer_laminar/results/laminar_fit/best_fit.png b/examples/optimizer/optimizer_laminar/results/laminar_fit/best_fit.png
index f8c668e..0a83962 100644
Binary files a/examples/optimizer/optimizer_laminar/results/laminar_fit/best_fit.png and b/examples/optimizer/optimizer_laminar/results/laminar_fit/best_fit.png differ
diff --git a/examples/optimizer/optimizer_laminar/results/laminar_fit/best_result.json b/examples/optimizer/optimizer_laminar/results/laminar_fit/best_result.json
index 843ca75..8e91768 100644
--- a/examples/optimizer/optimizer_laminar/results/laminar_fit/best_result.json
+++ b/examples/optimizer/optimizer_laminar/results/laminar_fit/best_result.json
@@ -2,7 +2,7 @@
"optimization_mode": "measurement_fit",
"experiment_name": "laminar_fit",
"objective_name": "loss",
- "measurement_path": "/home/jny/projects/graxPy/examples/optimizer/optimizer_laminar/measured_alpha4deg_order1.csv",
+ "measurement_path": "/Users/vadilonga/projects/graxPy/examples/optimizer/optimizer_laminar/measured_alpha4deg_order1.csv",
"evaluation_mode": "energy_only",
"evaluation_case_mode": "energy_only",
"evaluation_energies_ev": [
@@ -72,20 +72,20 @@
]
},
"equality_constraints": {},
- "best_loss": 5.266607734459274e-05,
+ "best_loss": 3.073717011236386e-06,
"best_parameters": {
- "width_to_period_ratio": 0.705950661777188,
- "depth_nm": 14.150756203706413,
- "left_wall_angle_deg": 13.222220727353854,
+ "width_to_period_ratio": 0.7251252862466292,
+ "depth_nm": 14.725038447795153,
+ "left_wall_angle_deg": 10.99163847647662,
"right_wall_angle_deg": 20.0,
- "top_cap_thickness_nm": 0.3
+ "top_cap_thickness_nm": 0.8572725775652538
},
"best_grating_parameters": {
- "width_to_period_ratio": 0.705950661777188,
- "depth_nm": 14.150756203706413,
- "left_wall_angle_deg": 13.222220727353854,
+ "width_to_period_ratio": 0.7251252862466292,
+ "depth_nm": 14.725038447795153,
+ "left_wall_angle_deg": 10.99163847647662,
"right_wall_angle_deg": 20.0,
- "top_cap_thickness_nm": 0.3
+ "top_cap_thickness_nm": 0.8572725775652538
},
"best_solver_parameters": {
"roughness_sigma_nm": null
@@ -95,6 +95,11 @@
"early_stop_reason": null,
"backend_requested": "auto",
"backend_effective": "numba",
+ "solver": "rcwa",
+ "solver_options": null,
+ "optimizer_execution_strategy": "trial_batch_runner",
+ "optimizer_requested_max_workers": "auto",
+ "optimizer_resolved_max_workers": 8,
"diffraction_order": 1,
"fourier_orders": 15,
"angle_mode": "fixed",
diff --git a/examples/optimizer/optimizer_laminar/results/laminar_fit/fitted_parameters.json b/examples/optimizer/optimizer_laminar/results/laminar_fit/fitted_parameters.json
index 9ce8fff..1739d15 100644
--- a/examples/optimizer/optimizer_laminar/results/laminar_fit/fitted_parameters.json
+++ b/examples/optimizer/optimizer_laminar/results/laminar_fit/fitted_parameters.json
@@ -2,7 +2,7 @@
"optimization_mode": "measurement_fit",
"experiment_name": "laminar_fit",
"objective_name": "loss",
- "measurement_path": "/home/jny/projects/graxPy/examples/optimizer/optimizer_laminar/measured_alpha4deg_order1.csv",
+ "measurement_path": "/Users/vadilonga/projects/graxPy/examples/optimizer/optimizer_laminar/measured_alpha4deg_order1.csv",
"evaluation_mode": "energy_only",
"evaluation_case_mode": "energy_only",
"evaluation_energies_ev": [
@@ -72,20 +72,20 @@
]
},
"equality_constraints": {},
- "best_loss": 5.266607734459274e-05,
+ "best_loss": 3.073717011236386e-06,
"best_parameters": {
- "width_to_period_ratio": 0.705950661777188,
- "depth_nm": 14.150756203706413,
- "left_wall_angle_deg": 13.222220727353854,
+ "width_to_period_ratio": 0.7251252862466292,
+ "depth_nm": 14.725038447795153,
+ "left_wall_angle_deg": 10.99163847647662,
"right_wall_angle_deg": 20.0,
- "top_cap_thickness_nm": 0.3
+ "top_cap_thickness_nm": 0.8572725775652538
},
"best_grating_parameters": {
- "width_to_period_ratio": 0.705950661777188,
- "depth_nm": 14.150756203706413,
- "left_wall_angle_deg": 13.222220727353854,
+ "width_to_period_ratio": 0.7251252862466292,
+ "depth_nm": 14.725038447795153,
+ "left_wall_angle_deg": 10.99163847647662,
"right_wall_angle_deg": 20.0,
- "top_cap_thickness_nm": 0.3
+ "top_cap_thickness_nm": 0.8572725775652538
},
"best_solver_parameters": {
"roughness_sigma_nm": null
@@ -95,12 +95,17 @@
"early_stop_reason": null,
"backend_requested": "auto",
"backend_effective": "numba",
+ "solver": "rcwa",
+ "solver_options": null,
+ "optimizer_execution_strategy": "trial_batch_runner",
+ "optimizer_requested_max_workers": "auto",
+ "optimizer_resolved_max_workers": 8,
"diffraction_order": 1,
"fourier_orders": 15,
"angle_mode": "fixed",
"grazing_angle_deg": 4.0,
- "result_json_path": "/home/jny/projects/graxPy/examples/optimizer/optimizer_laminar/results/laminar_fit/best_result.json",
- "trial_history_csv_path": "/home/jny/projects/graxPy/examples/optimizer/optimizer_laminar/results/laminar_fit/trial_history.csv",
- "best_fit_plot_path": "/home/jny/projects/graxPy/examples/optimizer/optimizer_laminar/results/laminar_fit/best_fit.png",
- "loss_history_plot_path": "/home/jny/projects/graxPy/examples/optimizer/optimizer_laminar/results/laminar_fit/optimization_loss_history.png"
+ "result_json_path": "/Users/vadilonga/projects/graxPy/examples/optimizer/optimizer_laminar/results/laminar_fit/best_result.json",
+ "trial_history_csv_path": "/Users/vadilonga/projects/graxPy/examples/optimizer/optimizer_laminar/results/laminar_fit/trial_history.csv",
+ "best_fit_plot_path": "/Users/vadilonga/projects/graxPy/examples/optimizer/optimizer_laminar/results/laminar_fit/best_fit.png",
+ "loss_history_plot_path": "/Users/vadilonga/projects/graxPy/examples/optimizer/optimizer_laminar/results/laminar_fit/optimization_loss_history.png"
}
\ No newline at end of file
diff --git a/examples/optimizer/optimizer_laminar/results/laminar_fit/laminar_fit_measurement_comparison.png b/examples/optimizer/optimizer_laminar/results/laminar_fit/laminar_fit_measurement_comparison.png
index ce3883a..183be17 100644
Binary files a/examples/optimizer/optimizer_laminar/results/laminar_fit/laminar_fit_measurement_comparison.png and b/examples/optimizer/optimizer_laminar/results/laminar_fit/laminar_fit_measurement_comparison.png differ
diff --git a/examples/optimizer/optimizer_laminar/results/laminar_fit/optimization_loss_history.png b/examples/optimizer/optimizer_laminar/results/laminar_fit/optimization_loss_history.png
index 353f1b5..a165a56 100644
Binary files a/examples/optimizer/optimizer_laminar/results/laminar_fit/optimization_loss_history.png and b/examples/optimizer/optimizer_laminar/results/laminar_fit/optimization_loss_history.png differ
diff --git a/examples/optimizer/optimizer_laminar/results/laminar_fit/simulated_curve_fitted.csv b/examples/optimizer/optimizer_laminar/results/laminar_fit/simulated_curve_fitted.csv
index cbcdc76..30bce16 100644
--- a/examples/optimizer/optimizer_laminar/results/laminar_fit/simulated_curve_fitted.csv
+++ b/examples/optimizer/optimizer_laminar/results/laminar_fit/simulated_curve_fitted.csv
@@ -1,20 +1,20 @@
case_id,energy_ev,grazing_angle_deg,order,efficiency,diffraction_angle_deg
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fixed-00000777,647.764,4.0,5,0.0,0.0
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@@ -24179,3 +24117,65 @@ fixed-00000777,647.764,4.0,12,0.0,0.0
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diff --git a/examples/optimizer/optimizer_laminar/results/laminar_fit/simulated_curve_initial.csv b/examples/optimizer/optimizer_laminar/results/laminar_fit/simulated_curve_initial.csv
index 981f0e6..b42d16d 100644
--- a/examples/optimizer/optimizer_laminar/results/laminar_fit/simulated_curve_initial.csv
+++ b/examples/optimizer/optimizer_laminar/results/laminar_fit/simulated_curve_initial.csv
@@ -1,20 +1,20 @@
case_id,energy_ev,grazing_angle_deg,order,efficiency,diffraction_angle_deg
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