continue_input

Command Line Tool for Extending MD Simulation Input Files

This command line tool generates n new input files by increasing the number in the filename by one. Furthermore, all other numbers in the start- and output-files within the input file are increased by one as well.

With this feature it is possible to continue a simulation with a new input file without having to change the input file manually.

Summary

Classes:

ContinueInputCLI

Command Line Tool for Extending PQ MD Simulation Input Files

Functions:

main	The main function of the continue input command line tool which is basically just a wrapper for the continue_input_file function.

Reference

class ContinueInputCLI

Bases: CLIBase

Command Line Tool for Extending PQ MD Simulation Input Files

classmethod add_arguments(

parser: _ArgumentParser,

) → None

Adds the arguments to the parser.

Parameters:

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

classmethod program_name() → str

Returns the name of the program.

Returns:

The name of the program.

Return type:

str

classmethod run(args)

Runs the command line tool.

Parameters:

args (argparse.Namespace) – The parsed arguments.

main()

The main function of the continue input command line tool which is basically just a wrapper for the continue_input_file function. For more information on the continue_input_file function please visit PQAnalysis.io.api.continue_input_file().