Skip to content

Sequential fitting across multi-structure projects, with clearer peak-asymmetry settings #206

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
AndrewSazonov merged 32 commits into from
Jun 17, 2026
Merged

Sequential fitting across multi-structure projects, with clearer peak-asymmetry settings #206

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
32 commits
Select commit Hold shift + click to select a range
c7f6303
Add documentation for Bérar–Baldinozzi empirical asymmetry convention…
AndrewSazonov Jun 16, 2026
72ba659
Add ADR for Dataset-Driven Fit Modes and Sequential Redefinition
AndrewSazonov Jun 16, 2026
4c0a1d6
Add Y2O3 verification files for neutron powder analysis with anisotro…
AndrewSazonov Jun 16, 2026
b56f9df
Update SequentialFitTemplate to support multiple CIF structures and a…
AndrewSazonov Jun 16, 2026
0f417c9
Add method to order series points by x value for consistent plotting
AndrewSazonov Jun 16, 2026
a0ba0c4
Update show method to clarify control point terminology in output
AndrewSazonov Jun 16, 2026
e6f73a3
Finalize rename-asym-empir-to-beba plan after review
AndrewSazonov Jun 16, 2026
d18d36b
Use id instead of label in lab6 nosldl atom sites
AndrewSazonov Jun 16, 2026
d21f46e
Rename empirical asymmetry params to beba in peak mixin
AndrewSazonov Jun 16, 2026
8e94f11
Rename pseudo-Voigt empirical-asymmetry peak type to beba
AndrewSazonov Jun 16, 2026
b076426
Map beba asymmetry params in cryspy and crysfml calculators
AndrewSazonov Jun 16, 2026
f73afce
Update tests for beba asymmetry rename
AndrewSazonov Jun 16, 2026
7172669
Rename pbso4 empirical page to beba and add mismatch note
AndrewSazonov Jun 16, 2026
3e55d31
Use beba names and neutral mismatch note on y2o3 page
AndrewSazonov Jun 16, 2026
a2e7a21
Use beba asymmetry names in tutorials
AndrewSazonov Jun 16, 2026
c67e8b8
Update docs, issue 133, and issue 166 for beba asymmetry rename
AndrewSazonov Jun 16, 2026
1b78eb5
Reach Phase 1 review gate
AndrewSazonov Jun 16, 2026
069f561
Use subscript display labels A0..B1 for beba asymmetry params
AndrewSazonov Jun 16, 2026
e378174
Record current-branch deviation in beba rename plan
AndrewSazonov Jun 16, 2026
0cd4021
Apply pixi run fix auto-fixes
AndrewSazonov Jun 16, 2026
43d76e1
Fix _order_series_by_x docstring to satisfy pydoclint
AndrewSazonov Jun 16, 2026
ac89371
Fix beba param order in peak-switch warning test expectations
AndrewSazonov Jun 16, 2026
d8b1bac
Adapt sequential-fit tests to multi-structure template API
AndrewSazonov Jun 16, 2026
dcb4c0d
Adapt sequential integration test to at-least-one-structure rule
AndrewSazonov Jun 16, 2026
a5503cc
Add beba CIF round-trip and factory type-string tests
AndrewSazonov Jun 16, 2026
0cbc49b
Remove completed plans and stale design-review artifacts
AndrewSazonov Jun 17, 2026
8e92a8e
Reformat ADR index table
AndrewSazonov Jun 17, 2026
117ae5c
Add dataset-driven fit modes ADR review cycle
AndrewSazonov Jun 17, 2026
d064c58
Remove stale refine-yap-tscan nav entry
AndrewSazonov Jun 17, 2026
60c3d7c
Fix linked phases to linked structures in March–Dollase correction an…
AndrewSazonov Jun 17, 2026
5e2eabd
Refactor documentation and remove unused edi-crysfml comparison code
AndrewSazonov Jun 17, 2026
ec2795a
Refactor dataset-driven fit modes for clarity and correctness
AndrewSazonov Jun 17, 2026
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
10 changes: 5 additions & 5 deletions docs/dev/adrs/accepted/edstar-project-persistence.md
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -634,7 +634,7 @@ descriptor absent from this table is a migration blocker.
| `experiment.instrument` TOF | `setup_twotheta_bank`, `calib_d_to_tof_offset`, `calib_d_to_tof_linear`, `calib_d_to_tof_quad`, `calib_d_to_tof_recip` | `_instr.2theta_bank`, `_instr.{d_to_tof_offset,d_to_tof_linear,d_to_tof_quad,d_to_tof_recip}` | `_instrument.{setup_twotheta_bank,calib_d_to_tof_offset,calib_d_to_tof_linear,calib_d_to_tof_quadratic,calib_d_to_tof_reciprocal}` | `_pd_calib_d_to_tof.{id,power,coeff,coeff_su,diffractogram_id}` loop for nonzero coefficients |
| `experiment.linked_crystal` → `linked_structure` (single crystal) | `id`, `scale` | `_sc_crystal_block.{id,scale}` | `_linked_structure.{structure_id,scale}` | |
| `experiment.linked_phases` → `linked_structures` (powder) | `id`, `scale` | `_pd_phase_block.{id,scale}` | `_linked_structure.{structure_id,scale}` | `_pd_phase_block.{id,scale}` |
| `experiment.peak` CWL profile | `type`, `broad_gauss_u`, `broad_gauss_v`, `broad_gauss_w`, `broad_lorentz_x`, `broad_lorentz_y`, `asym_empir_1`, `asym_empir_2`, `asym_empir_3`, `asym_empir_4`, `asym_fcj_1`, `asym_fcj_2` | `_peak.*` with same item names | same | no pdCIF one-to-one parametric profile tags |
| `experiment.peak` CWL profile | `type`, `broad_gauss_u`, `broad_gauss_v`, `broad_gauss_w`, `broad_lorentz_x`, `broad_lorentz_y`, `asym_beba_a0`, `asym_beba_b0`, `asym_beba_a1`, `asym_beba_b1`, `asym_fcj_1`, `asym_fcj_2` | `_peak.*` with same item names | same | no pdCIF one-to-one parametric profile tags |
| `experiment.peak` TOF profile | `broad_gauss_sigma_{0,1,2}`, `broad_lorentz_gamma_{0,1,2}`, `rise_alpha_{0,1}`, `decay_beta_{0,1}`, `dexp_rise_alpha_{1,2}`, `dexp_decay_beta_{00,01,10}`, `dexp_switch_r_{01,02,03}` | `_peak.{gauss_sigma_0,gauss_sigma_1,gauss_sigma_2,lorentz_gamma_0,lorentz_gamma_1,lorentz_gamma_2,rise_alpha_0,rise_alpha_1,decay_beta_0,decay_beta_1,dexp_rise_alpha_1,dexp_rise_alpha_2,dexp_decay_beta_00,dexp_decay_beta_01,dexp_decay_beta_10,dexp_switch_r_01,dexp_switch_r_02,dexp_switch_r_03}` | `_peak.{broad_gauss_sigma_0,broad_gauss_sigma_1,broad_gauss_sigma_2,broad_lorentz_gamma_0,broad_lorentz_gamma_1,broad_lorentz_gamma_2,rise_alpha_0,rise_alpha_1,decay_beta_0,decay_beta_1,dexp_rise_alpha_1,dexp_rise_alpha_2,dexp_decay_beta_00,dexp_decay_beta_01,dexp_decay_beta_10,dexp_switch_r_01,dexp_switch_r_02,dexp_switch_r_03}` | no pdCIF one-to-one parametric profile tags |
| `experiment.peak` total scattering | `damp_q`, `broad_q`, `cutoff_q`, `sharp_delta_1`, `sharp_delta_2`, `damp_particle_diameter` | `_peak.*` with same item names | same | no finalized PDF-specific CIF tags |
| `experiment.preferred_orientation` | `phase_id`, `march_r`, `index_h`, `index_k`, `index_l`, `march_random_fract` | `_pref_orient.*` with same item names | `_preferred_orientation.{structure_id,march_r,index_h,index_k,index_l,march_random_fract}` | `_pd_pref_orient_March_Dollase.{phase_id,r,index_h,index_k,index_l}`; random fraction is an EasyDiffraction report extension |
Expand Down Expand Up @@ -859,10 +859,10 @@ column is the persisted data name.
| `experiment.peak.broad_gauss_w` | same | `_peak.broad_gauss_w` |
| `experiment.peak.broad_lorentz_x` | same | `_peak.broad_lorentz_x` |
| `experiment.peak.broad_lorentz_y` | same | `_peak.broad_lorentz_y` |
| `experiment.peak.asym_empir_1` | same | `_peak.asym_empir_1` |
| `experiment.peak.asym_empir_2` | same | `_peak.asym_empir_2` |
| `experiment.peak.asym_empir_3` | same | `_peak.asym_empir_3` |
| `experiment.peak.asym_empir_4` | same | `_peak.asym_empir_4` |
| `experiment.peak.asym_beba_a0` | same | `_peak.asym_beba_a0` |
| `experiment.peak.asym_beba_b0` | same | `_peak.asym_beba_b0` |
| `experiment.peak.asym_beba_a1` | same | `_peak.asym_beba_a1` |
| `experiment.peak.asym_beba_b1` | same | `_peak.asym_beba_b1` |
| `experiment.peak.asym_fcj_1` | same | `_peak.asym_fcj_1` |
| `experiment.peak.asym_fcj_2` | same | `_peak.asym_fcj_2` |
| `experiment.peak.broad_gauss_sigma_0` | same | `_peak.broad_gauss_sigma_0` |
Expand Down
Loading
Loading