Structures in a saved project¶

Commands calculate from the structures stored in your project and linked by its experiments. They retain the same unit cell, symmetry, atom sites and parameter choices as the application and Python.

Prepare the structural model¶

Use the application structure controls or Python structure objects to prepare and inspect the structure, then save the complete project.

The command-line interface does not provide a separate structure editor. Its fit and calc commands load the model from the project rather than taking cell and atom-site definitions as command options.

Check a calculation¶

python -m edi calc path/to/project --dry

This evaluates the saved model without writing changes. Inspect the output and any errors before starting a fit. See calculate a pattern for output options.

For the common scientific model, read Structure. Continue with Experiments.