horton_part.scripts.program module

class PartProg(program_name, width, description=None)

Bases: object

__init__(program_name, width, description=None)

build_parser(*args, **kwargs)

Parse command-line arguments.

check_settings(settings)

print_charges(numbers, charges)

print_coordinates(numbers, coordinates)

print_header(header)

print_line()

print_settings(settings, fn_in, fn_out, fn_log, exclude_keys=None)

Print setting for this program.

run(args=None)

Main entry.

Return type:

int

setup_logger(settings, fn_log, **kwargs)

single_launch(*args, **kwargs)

Man entry for a single job.

load_settings_from_yaml_file(args, sub_cmd='part-gen', fn_key='config_file')

Load settings from a YAML configuration file and update the ‘args’ object.

This function reads a YAML file specified by the ‘fn_key’ attribute of the ‘args’ object. It then updates ‘args’ with the settings found under the specified ‘cmd’ section of the YAML file.

Parameters:

• args (argparse.Namespace) – The arguments object, typically obtained from argparse. This object is updated with the settings from the YAML file.

• sub_cmd (str, optional) – The key within the YAML file that contains the settings to be loaded. Only settings under this key are used to update ‘args’. Default is ‘part-gen’.

• fn_key (str, optional) – The attribute name in ‘args’ that holds the path to the YAML configuration file. Default is ‘config_file’.

Returns:

The updated arguments object with settings loaded from the YAML file.

Return type:

argparse.Namespace

Raises:

AssertionError – If ‘args’ does not have an attribute named ‘fn_key’, or if the ‘cmd’ key is not found in the loaded YAML settings.

Notes

• The function asserts that the ‘args’ object has an attribute named as per ‘fn_key’.

• It also checks if the specified YAML file exists before attempting to open it.

• Settings are loaded only if the ‘cmd’ key is present in the YAML file.

• Each setting under the ‘cmd’ section in the YAML file updates the corresponding attribute in the ‘args’ object.