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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.


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Copyright © 2022-2023 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.