api

This module provides API functions for input/output handling of molecular dynamics simulations.

Summary

Functions:

continue_input_file

API function for continuing an input file.

Reference

continue_input_file(
input_file: str,
n: PositiveReal = 1,
input_format: InputFileFormat | str = InputFileFormat.PQ,
) → None[source]

API function for continuing an input file.

This function reads the input file and continues it n times. This means that the number in the filename is increased by one and all other numbers in the start- and output-file keys within the input file are increased by one as well.

Parameters:

  • input_file (str) – the path to the input file, which should be continued

  • n (PositiveReal, optional) – the number of times the input file should be continued, by default 1

  • input_format (InputFileFormat | str, optional) – the format of the input file, by default InputFileFormat.PQ

Raises:

NotImplementedError – if the input format is not PQ