stfc / alc-dls-exafs

59%

main: 60%

LAST BUILD ON BRANCH extract_paths

branch: SELECT

CHANGE BRANCH

x

Sync Branches

• No branch selected
• add_readme
• average_over_sites
• cff
• ci
• clarify-plot-include-help
• containers_2
• debye-waller
• dependabot/uv/cryptography-46.0.5
• dependabot/uv/cryptography-46.0.6
• dependabot/uv/cryptography-46.0.7
• dependabot/uv/filelock-3.20.3
• dependabot/uv/lxml-6.1.0
• dependabot/uv/marimo-0.23.0
• dependabot/uv/orjson-3.11.6
• dependabot/uv/pillow-12.1.1
• dependabot/uv/pillow-12.2.0
• dependabot/uv/pip-26.0
• dependabot/uv/pygments-2.20.0
• dependabot/uv/pynacl-1.6.2
• dependabot/uv/pytest-9.0.3
• dependabot/uv/python-dotenv-1.2.2
• dependabot/uv/requests-2.33.0
• dependabot/uv/urllib3-2.6.3
• dependabot/uv/virtualenv-20.36.1
• extract_paths
• feat-arbitrary-custom-tags
• fix_cli_generate_typo
• fix_pipeline_all-frames-cli-opption
• main
• minmax
• move_marimo_utils
• notebook-advanced-tab
• notebooks
• reuse_potentials
• update-default-exchange-in-feff-configs
• validation_fix
• write_data

feat: add curved-wave amplitude ratio (cw_ratio) path filtering

Parse FEFF's files.dat to extract the curved-wave chi amplitude ratio
for each scattering path and thread it through the full pipeline:

- feff_utils: add parse_files_dat() to read cw_ratio from files.dat
- hdf5_store: store and read cw_ratio as an HDF5 attribute per path
- exafs_data: add cw_ratio field to PathContribution; average across
  samples in PathAggregator.finalize(); add filter_path_contributions()
  utility (filters by min_cw_ratio threshold and/or top_n cap, preserving
  r_eff ordering among survivors)
- cli: add --min-cw-ratio option to both `analyze` and `pipeline` commands
- tests: add TestParseFilesDat and TestFilterPathContributions
- scripts: add pack_output_to_hdf5.py to import an existing
  pipeline_output/ tree into HDF5 without re-running FEFF
- README: document HDF5 output mode and the pack script