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:
Command Line Tool for Building Neuroevolution Potential (NEP) training/test trajectories |
Functions:
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[source]
Bases:
CLIBase
Command Line Tool for Building Neuroevolution Potential (NEP) training/test trajectories
- classmethod add_arguments(
- parser: _ArgumentParser,
Adds the arguments to the parser.
- Parameters:
parser (_ArgumentParser) – The parser to which the arguments should be added.