Project¶

A project is the complete working record of an analysis. It keeps structures, experiments, data, fitting settings and saved results together, so the analysis can be inspected, repeated and continued.

Establish the analysis¶

Start from an included example, open an existing complete project, or assemble the inputs for a new measurement. Give the analysis a useful identity and retain the provenance of its structural model and observations.

A structural CIF supplies a structure. An experiment CIF supplies an experiment, including its measured points, and a measured-pattern file supplies observations. Neither alone describes a complete analysis: the project connects them with instrument settings, structural links and analysis choices.

What belongs together¶

Several experiments can share a structure while keeping different measurement settings. Several structures can contribute to one experiment. Check those links explicitly when adding phases or measurements.

Keep a complete copy¶

The project folder contains project.edi and associated structures/, experiments/, analysis/ and reports/ content. A .zip archive packages the folder for transfer. See data formats.

A constant-wavelength X-ray powder example is laid out like this:

lif_xray/
├── project.edi            project metadata and display settings
├── structures/
│   └── lif.edi            LiF structure model
├── experiments/
│   └── cu_ka.edi          measured or simulated experiment
├── analysis/
│   └── analysis.edi       fitting mode and minimizer settings
└── reports/               generated documents (when requested)

Only project.edi exists right after you create a project; the other folders appear as you add structures, experiments and analysis settings. project.edi records the project-level metadata and display choices:

_edi.schema_version 3

_metadata.name        lif_xray
_metadata.title       "LiF [Fm-3m] · Calculated example"
_metadata.description "Cu Kα₁ calculated profile · X-ray scattering factors and dispersion"

The Structure and Experiment pages show the contents of lif.edi and the experiment file.

Keep the full folder or archive when moving between interfaces. Retain starting conditions separately when you want to compare them with a fitted state. Saving a report is separate from saving the editable project.

Check completeness¶

A runnable experiment needs valid structure links and either observations with uncertainties or a calculation range. The complete-project reader rejects ambiguous or incomplete saved inputs instead of returning a partially loaded project.

For scans, retain the declared source files and their order along with the template and results. Moving a project may require checking that the scan's external input location is still available.

Create, open and save a project in the Application, Python or Command line.