Report

The Report section represents the final step in the data processing workflow. It involves generating a report that consolidates the results of the diffraction data analysis, providing a comprehensive overview of the model refinement process and its outcomes.

Contents of the Report

The report includes key details such as:

• Final refined model parameters – Optimized crystallographic and instrumental parameters.
• Goodness-of-fit indicators – Metrics such as R-factors, chi-square (χ²), and residuals.
• Graphical representation – Visualization of experimental vs. calculated diffraction patterns.

Saving the Report

Reports are written to disk rather than printed. Call a per-format method directly, or enable formats on project.report (see below) so the next project.save() writes them:

# Write an HTML report immediately
project.report.save_html()

Configuring Saved Reports

Report output is controlled by project.report, a project-level configuration category that is saved in project.cif. Regular project.save() calls read this configuration and write the selected report formats.

Setting	Type	Meaning
project.report.cif	bool	Write an IUCr submission CIF.
project.report.html	bool	Write an HTML report (enabled by default).
project.report.tex	bool	Write a TeX report bundle.
project.report.pdf	bool	Write a PDF report when a TeX engine is available.
project.report.html_offline	bool	Embed HTML assets instead of using CDN links.

HTML output is enabled by default, so saving a project always writes an HTML report unless you set project.report.html = False. Enable additional formats through their boolean flags:

project.report.cif = True
project.save()

This writes reports/<project>.html (enabled by default) and reports/<project>.cif inside the project directory.

When pdf is enabled but tex is not, the intermediate reports/tex/ bundle is written only to build the PDF and removed once the PDF is produced. It is kept if no TeX engine is available so you can compile it by hand.

One-Off Report Saves

Per-format methods write a report without changing the saved configuration:

project.report.save_html()
project.report.save_cif()
project.report.save_tex()
project.report.save_pdf()

save_pdf() always writes the TeX bundle first. If no TeX engine is on PATH, EasyDiffraction leaves the .tex and data/ files under reports/tex/, prints a short install hint, and does not raise.

HTML reports load Plotly and MathJax from CDNs by default. Set project.report.html_offline = True to make the HTML report usable without network access; this embeds Plotly in the HTML and copies the vendored MathJax bundle next to it, adding about 4.5 MB total.

The command line saves reports from the persisted project configuration when a fit writes the project back to disk:

python -m easydiffraction path/to/project fit

If project.cif contains _report.html true, _report.tex true, or another enabled report flag, fit writes those reports as part of the normal project save. Use the Python per-format methods above for one-off exports without changing the saved configuration.

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Now that the initial user guide is complete, you can explore the EasyDiffraction API for detailed information on the available classes and methods. Additionally, you can find practical examples and step-by-step guides in the Tutorials.