Available Pipelines

1. ``CalibrationPipeline``: Automated detector geometry refinement (sample distance, beam center, detector tilts, wavelength) using certified powder diffraction standards (CeO₂, Ni, LaB₆).

2. ``Reduction2DPipeline``: High-throughput transformation of 2D area detector frames into 1D profiles I(Q) and pair distribution functions G(r), applying polarization, solid angle, and oblique sensor absorption corrections.

3. ``Reduction1DPipeline``: 1D profile total scattering reduction with Faber–Ziman normalization, background subtraction, and automated Fourier ripple suppression via polynomial optimization.

4. ``RefinementPipeline``: Real-space structural refinement against crystallographic CIF models with anisotropic directional PBCs (1D/2D/3D), nanoparticle shape envelopes, and exact Q-dependent form-factor simulations.

5. ``FullAnalysisPipeline``: End-to-end analysis chaining raw experimental reduction directly into structural refinement in a single script.

Quickstart: End-to-End Analysis Pipeline

The following example executes complete 1D profile reduction followed by real-space CIF refinement in a single call:

from orochi.pipeline import FullAnalysisPipeline

pipeline = FullAnalysisPipeline(work_dir="./results", study_name="CeO2_Experiment")

# Run complete workflow: reduction + structural refinement
results = pipeline.from_1d_profile(
    sample_data="CeO2_raw_profile.xy",
    background_data="Capillary_background.xy",
    composition="CeO2",
    cif_file="CeO2.cif",
    rambda=0.18033,           # X-ray wavelength in Angstroms
    qmin=0.8,
    qmax=25.0,
    fit_min=1.5,
    fit_max=20.0,
    pbc=(True, True, True),   # 3D bulk periodicity
    qdepend=True,             # Exact Q-dependent atomic form factors
    tune=True,                # Automated low-r ripple minimization
)

# Inspect refined parameters and goodness-of-fit
summary = results["summary"]
print("Refined Scale:", summary["best_params"].get("sim_0_scale"))
print("Goodness of fit (Rw):", summary["rw"])

Installation

Install via pip:

pip install orochi.pipeline

Or install in development mode from source:

git clone https://github.com/Tominaka-Laboratory/orochi.pipeline.git
cd orochi.pipeline
pip install -e .

To confirm successful installation:

python -c "import orochi.pipeline; print(orochi.pipeline.__version__)"

Citation

If you use orochi.pipeline in your research, please cite:

Orochi Software Suite, Tominaka Laboratory, National Institute for Materials Science (NIMS). https://github.com/Tominaka-Laboratory/orochi.pipeline

License

This project is licensed under the GNU General Public License v3.0 (GPLv3). See the LICENSE.rst file for details.

This copyleft license guarantees that Orochi remains freely accessible, open, and transparent to the entire scientific community, and that all derivative works must likewise remain open source.

Citation

If you use this package in academic research, please cite:

@article{tominaka2026orochi,
  title   = {Orochi: A Physics-Grounded Python Package for Pair Distribution Function Analysis of Crystalline and Low-Dimensional Materials},
  author  = {Tominaka, Satoshi},
  year    = {2026},
  url     = {https://github.com/Tominaka-Laboratory/orochi}
}

Contact

For bug reports and questions, visit GitHub Issues or contact Dr. Satoshi Tominaka at tominaka.satoshi@nims.go.jp.