gen_file_writer

A module containing the GenFileWriter class

Summary

Classes:

A class for writing gen files.

class GenFileWriter( filename: str | None = None, mode: FileWritingMode | str = 'w', )[source]

A class for writing gen files.

Parameters:

filename (str | None, optional) – The filename of the gen file. If None, the file is not opened, by default None.
mode (FileWritingMode | str, optional) – The writing mode, by default “w”. The following modes are available: - “w”: write - “a”: append - “o”: overwrite

write( system: AtomicSystem, periodic: bool | None = None, ) → None[source]

Writes the system to the file.

Parameters:

system (AtomicSystem) – The system to write.
periodic (bool, optional) – The periodicity of the system. If True, the system is considered periodic. If False, the system is considered non-periodic. If None, the periodicity is inferred from the system, by default None.

Raises:

PQValueError – If the system is non-periodic and periodic is set to True.