Io

Implements methods for reading and writing files.

decompress(input_file)

Decompress a gzipped file to a temporary file.

Yields the path to the decompressed temporary file and cleans it up on exit. If the input file is not gzipped, yields the original file path

PARAMETER	DESCRIPTION
input_file	Path to any file, possibly gzip-compressed. TYPE: str

YIELDS	DESCRIPTION
	Path to the decompressed file.

get_file_ext(file_path)

Get the file extension from a file path.

PARAMETER	DESCRIPTION
file_path	Path to file.

RETURNS	DESCRIPTION
str	File extension.

mgltools_env_exists()

Whether the mgltools pixi environment is installed. Never installs.

run_mgltools_command(cmd, auto_install=False, **subprocess_kwargs)

Run a command inside the isolated mgltools pixi environment.

PARAMETER	DESCRIPTION
cmd	Command and arguments to run TYPE: list[str]
auto_install	Install the environment if missing. Defaults is False TYPE: bool DEFAULT: False
**subprocess_kwargs	Additional kwargs passed to subprocess.run DEFAULT: {}

RETURNS	DESCRIPTION
CompletedProcess	The CompletedProcess result.

write_text(text, write_path=None, file_ext=None)

General method to write text files.

PARAMETER	DESCRIPTION
text	Text to write to file.
write_path	Path to write to file. If None, then a NamedTemporaryFile will be created instead.
file_ext	Specify the file extension if write_path is None.

RETURNS	DESCRIPTION
str	Path to file that was just written.