Command-Line Interface

In addition to the Python API and Jupyter Notebooks, EasyDiffraction provides a command-line interface (CLI). This is useful for basic operations without writing Python code.

Running the CLI

The CLI is invoked as a Python module:

python -m easydiffraction [COMMAND] [OPTIONS]

If you use Pixi and have defined the easydiffraction task (see Installation & Setup), you can use:

pixi run easydiffraction [COMMAND] [OPTIONS]

To see all available commands and options:

python -m easydiffraction --help

Available Commands

Show Version

Display the installed EasyDiffraction version:

python -m easydiffraction --version

List Tutorials

List all available tutorial notebooks:

python -m easydiffraction list-tutorials

Download Tutorials

Download a specific tutorial by ID:

python -m easydiffraction download-tutorial 1

Download all available tutorials:

python -m easydiffraction download-all-tutorials

Both commands accept --destination (-d) to specify the output directory (default: tutorials/) and --overwrite (-o) to replace existing files.

Fit a Project

Load a saved project and run structural refinement:

python -m easydiffraction fit PROJECT_DIR

PROJECT_DIR is the path to a project directory previously created by project.save_as(). It must contain a project.cif file along with the structures/, experiments/, and analysis/ subdirectories.

After fitting, the command displays the fit results and a project summary. By default, updated parameter values are saved back to the project directory.

Use the --dry flag to run the fit without overwriting the project files:

python -m easydiffraction fit PROJECT_DIR --dry