ccp4i2 3.1.0a20

CCP4i2 - Graphical interface and scripting environment for CCP4

ccp4i2

ccp4i2 is the Python backend of CCP4i2 — the graphical interface and scripting environment for the CCP4 macromolecular crystallography suite. This is the Django/Qt-free generation of CCP4i2: a REST API, a task/pipeline framework, and the data-management core that drive the CCP4i2 desktop (Electron/React) and web deployments.

CCP4-free control plane

The control plane — the REST API, task configuration, parameter validation, and the container/digest machinery — imports and runs on a stock Python with no CCP4 installation. Only actual job execution (running Refmac, Phaser, Servalcat, …) needs the full CCP4 suite, and that always happens out-of-process on a CCP4-bearing worker.

In practice that means you can pip install ccp4i2 into a plain virtual environment to configure and validate tasks, serve the API, and drive the frontend; the crystallographic binaries and their toolkits (clipper, iotbx, mmtbx, ccp4mg, phaser, dials, xia2, …) are supplied by CCP4 at execution time and are deliberately not pip dependencies.

Installation

pip install ccp4i2

Optional extras:

pip install ccp4i2[science]   # rdkit, scipy, pandas — fuller local execution
pip install ccp4i2[dev]       # test/lint toolchain (pytest, mypy, black, …)

ccp4i2 depends on the shared ccp4i2-api library (authentication + DRF integration), which is installed automatically.

Note — demo_data (the ~400 MB of example datasets used by the test/demo workflows) is not bundled in the package; it is distributed out-of-band.

Running

export DJANGO_SETTINGS_MODULE=ccp4i2.config.settings

# i2run — run a task from the command line
i2run <task> --project_name <proj> [--PARAM value ...]

# development server
python -m uvicorn ccp4i2.config.asgi:application

Links

• CCP4: https://www.ccp4.ac.uk/
• Source: https://github.com/ccp4/ccp4i2
• Documentation: https://www.ccp4.ac.uk/html/INDEX.html

Licence

LGPL-3.0. See the repository for full licensing details.