pestifer.subcommands.make_namd_restart module

The make-namd-restart subcommand. Generates a default NAMD restart configuration based on a current configuration and log file.

class pestifer.subcommands.make_namd_restart.MakeNAMDRestartSubcommand(name: str = 'make-namd-restart', aliases: list = <factory>, log_file: str = 'pestifer_diagnostics.log', short_help: str = 'generate a restart NAMD config file based on current checkpoint', long_help: str = 'This command generates a NAMD configuration file for restarting a simulation from the current checkpoint.', func_returns_type: type = <class 'bool'>, parser: argparse.ArgumentParser = None)

Bases: Subcommand

add_subparser(subparsers)

Adds the subcommand parser to the given subparsers. Subclasses declare arguments here, after a super().add_subparser() call.

static func(args: Namespace, **kwargs)

the function that executes the subcommand. Subclasses must implement this method.

long_help: str = 'This command generates a NAMD configuration file for restarting a simulation from the current checkpoint.'

description

name: str = 'make-namd-restart'

subcommand name

short_help: str = 'generate a restart NAMD config file based on current checkpoint'

help string