Command-line tools
ænet-python package not only offers the python interface, but also
serves as a collection of command-line tools. Each tool is implemented
in a separate Python script located in aenet/commandline/, but they
are exposed through the unified shell command aenet. The --help
flag returns a list of all available command-line tools:
$ aenet --help
or aenet for simple.
config
The tool config is merely used to change settings, for example, to define the path in which ænet has been installed. Examples can be found on Installation & Set-up.
sconv
sconv, short for structure converter, is a very versatile tool. Some important functions are:
extract structure/energy/force information from the output of common electronic-structure codes (see Data acquisition with tools/sconv);
interconvert formats of atomic structures, especially to ænet’s XSF format (see Structure conversion and manipulation);
perform manipulations on atomic structures, such as scaling or distortion, which is useful for reference data generation (see Structure conversion and manipulation).
sfp
sfp is used to featurize atomic structures by calculating structure
fingerprints. For example, it can parse a training set file (binary type) produced
by generate.x and convert it to ASCII format (a human-readable format).
See below for a list of all documented command-line tools.
Note
Implementing new command-line tools is straighforward. See also Defining Command-line tools