traj2qmcfc

Command Line Tool for Converting PQ to QMCFC Trajectory Files

Converts a PQ trajectory to a QMCFC trajectory format output.

Both formats are adapted xyz file formats with the box dimensions and box angles being placed in the same line after the number of atoms. The QMCFC contains an additional dummy ‘X’ particle as first entry of the coordinates section for visibility and debugging reasons in conjunction with vmd.

Summary

Classes:

Traj2QMCFCCLI

Command Line Tool for Converting PQ to QMCFC Trajectory Files

Functions:

main	Main function of the traj2qmcfc command line tool, which is basically just a wrapper for the traj2qmcfc function.

Reference

class Traj2QMCFCCLI

Bases: CLIBase

Command Line Tool for Converting PQ to QMCFC Trajectory 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) → None

Runs the command line tool.

Parameters:

args (_Namespace) – The arguments from the command line.

main()

Main function of the traj2qmcfc command line tool, which is basically just a wrapper for the traj2qmcfc function. For more information on the traj2qmcfc function please visit PQAnalysis.io.api.traj2qmcfc().