rst2xyz

Command Line Tool for Converting Restart Files to XYZ Files

This command line tool can be used to convert restart files to xyz files.

If the box information from the restart file should not be included in the xyz file, please use the –nobox option.

Summary

Classes:

Rst2XYZCLI

Command Line Tool for Converting Restart Files to XYZ Files

Functions:

main

Main function of the rst2xyz command line tool, which is basically just a wrapper for the rst2xyz function.

Reference

class Rst2XYZCLI[source]

Bases: CLIBase

Command Line Tool for Converting Restart Files to XYZ Files

classmethod add_arguments(
parser: _ArgumentParser,
) → None[source]

Adds the arguments to the parser.

Parameters:

parser (_ArgumentParser) – The parser to which the arguments should be added.

classmethod program_name() → str[source]

Returns the name of the program.

Returns:

The name of the program.

Return type:

str

classmethod run(args)[source]

Runs the command line tool.

Parameters:

args (argparse.Namespace) – The arguments parsed by the parser.

main()[source]

Main function of the rst2xyz command line tool, which is basically just a wrapper for the rst2xyz function. For more information on the rst2xyz function please visit PQAnalysis.io.api.rst2xyz().