Documentation

On these pages you will find detailed information about the usage of CREST.

General Usage

CREST is usually invoked via command line, and requires only a coordinate input file.

 crest [INPUT] [OPTIONS]

Examples for atomic coordinate input formats can be found on the File Formats page. If no file is given as [INPUT], then CREST automatically searches for a file called coord in the .coord format. Usually, either must be present. The different command line [OPTIONS] can be found in the Keyword Documentation .

CREST 3.0 Preview

Alternatively, CREST 3 instructions can be defined entriely in a separate input file and passed via

crest --input <INPUTFILE>

For more information see the Input File Documentation section, or some selected examples.

Table of contents

• Keyword Documentation - The entire list of available command line arguments for CREST.
• Input File Documentation - A guide to CREST input files (program versions >3.0).
• Functionalities - An overview over the different tools implemented in CREST.
• File Formats - Examples for input files and formats.