Link Search Menu Expand Document


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.

Table of contents

Back to top

Copyright © 2022-2024 Philipp Pracht.

CREST is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU Lesser General Public License for more details.