Utils

nimbus_splash.utils.check_envvar(var_str: str) → None

Checks specified environment variable has been defined, exits program if variable is not defined

Parameters:

var_str (str) – String name of environment variable

Return type:

None

nimbus_splash.utils.cprint(string: str, color: str)

Prints colorised output to screen

Parameters:

• string (str) – String to print

• color (str {red, green, yellow, blue, magenta, cyan, white}) – String name of color

Return type:

None

nimbus_splash.utils.flatten_recursive(to_flat: list[list]) → list

Flatten a list of lists recursively.

Parameters:

to_flat (list)

Returns:

Input list flattened to a single list

Return type:

list

nimbus_splash.utils.get_envvar(var_str: str) → str

Gets specified environment variable If undefined then returns empty string

Parameters:

var_str (str) – String name of environment variable

Returns:

Value of environment variable, or empty is not defined

Return type:

str

nimbus_splash.utils.get_input_section(file_name: str) → str

Extracts Input section from orca output file

nimbus_splash.utils.get_opt_coords(file_name: str) → tuple[list[str], list[float]]

Extracts coordinates from orca optimisation cycle

Parameters:

file_name (str) – Name of file to check

Returns:

• list[str] – Labels

• list[float] – Coordinates (3,n_atoms)

• bool – True if stationary point found