build_nep_traj

Command Line Tool for Building Neuroevolution Potential (NEP) training/test trajectories

This command line tool can be used to convert output of PQ of QMCFC simulations to training and test files for the Neuroevolution Potential (NEP) method. The output is written to a xyz file.

Summary

Classes:

BuildNEPTrajCLI

Command Line Tool for Building Neuroevolution Potential (NEP) training/test trajectories

Functions:

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

Reference

class BuildNEPTrajCLI

Bases: CLIBase

Command Line Tool for Building Neuroevolution Potential (NEP) training/test trajectories

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 build_nep_traj function with the given arguments.

Parameters:

args (argparse.Namespace) – The parsed arguments.

main()

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