DIALS

Introduction

The public DIALS environment provides a fully configured installation of the Diffraction Integration for Advanced Light Sources (DIALS) software, designed for comprehensive command-line analysis and processing of X-ray diffraction data. This setup enables straightforward access to all essential DIALS commands and functionalities.

Environment configuration

Installation directories

All DIALS binaries and resources are installed in /usr/local/dials. The environment automatically sources the necessary configuration (dials_env.sh) upon launching a terminal, allowing immediate execution of DIALS commands from any directory.

Usage example

To verify your installation and view version details, run:

dials.version

List available commands:

libtbx.show_commands

You can also view help for individual commands by running:

<command_name> --help

For example:

dials.import --help

To import and process your data, you can use standard DIALS workflows directly. For example, to import experimental data:

dials.import path/to/your/data

As in the minimal example below:

Configuring job templates

If you are creating custom job templates or scripts for automated data analysis with DIALS, ensure that the environment is loaded by including the following line at the start of your script:

source $(find /usr/local/dials -type f -name "dials_env.sh")

Public job templates

The following job templates have been created for this environment and made public:

Version history

Version 0

Initial installation of DIALS (Version DIALS 3.dev.1275-gd5a455cbd)

References

DIALS documentation: https://dials.github.io/
DIALS GitHub repository: https://github.com/dials/dials
User Tutorials: https://dials.github.io/documentation/tutorials/index.html
DIALS: implementation and evaluation of a new integration package. Winter G, Waterman DG, Parkhurst JM, Brewster AS, Gildea RJ, Gerstel M, Fuentes-Montero L, Vollmar M, Michels-Clark T, Young ID, Sauter NK, Evans G (2018). Acta Crystallogr D Struct Biol 74, 85-97. https://doi.org/10.1107/S2059798317017235