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 .
As of, CREST 3.0 instructions can be defined entriely in a separate input file in the TOML format. The *.toml input file can be given as the [INPUT] argument or passed explicitly via
crest --input <INPUTFILE>
For more information see the Input File Documentation section, or some input examples.
Note: Command line arguments and options read from the TOML input file are usually compatible. As a rule-of-thumb, command line arguments have a higher parsing priority and will overwrite options from the input file at runtime.
Table of contents
- Command Line 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).
- File Formats - Examples for input files and formats.