horton_part.scripts.partition_density module

class PartDensProg(width=100)

Bases: PartProg

Part-Dens Program

__init__(width=100)

build_parser(*args, **kwargs)

Parse command-line arguments.

check_settings(settings)

load_basis_info(part)

print_basis(part)

Print basis functions used in Partitioning methods.

print_charges(numbers, charges)

print_coordinates(numbers, coordinates)

print_header(header)

print_line()

print_part_time(part)

Print partitioning time usage info.

print_propars(part, niter=-1, header=None)

Print optimized pro-atom parameters.

The optimized pro-atom parameters are printed out if ISA methods with basis functions are used.

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(settings, fn_in, fn_out, fn_log, **kwargs)

Man entry for a single job.

construct_molgrid_from_dict(data)

get_nested_attr(obj, attr_path)

Recursively get an attribute from an object using dot notation.

main(args=None)

Main entry.

Return type:

int

prepare_exp_n_dict(dict)

Prepare a dict including exponent and order.