Command-line utilities

Starting with version 0.6.6, crystals includes command-line utilities for repetitive tasks. To see the available commands on your system:

crystals --help

Crystal information

The most important command-line utility is the crystallographic information script, crystals info. To show information about a crystal file (vo2.cif, for example):

crystals info vo2.cif

crystals is smart about inputs. You can let it guess. For example, the Crystallographic Open Database entry for Bismuth is 5000215. You can look at the crystallographic information as follows:

crystals info 5000215

or, more precisely:

crystals info 5000215 --type cod

See crystals info --help for more details.