Developer Documentation

Contents:

• Developer FAQ
• Developer API
  • api - The main API Module
    • filter_basis_sets()
    • fix_data_dir()
    • get_all_basis_names()
    • get_basis()
    • get_basis_family()
    • get_data_dir()
    • get_formats()
    • get_reference_formats()
    • get_references()
    • get_roles()
    • lookup_basis_by_role()
    • version()
  • bundle - Creation of bundles/archives
    • create_bundle()
    • get_archive_types()
  • compose - Composition of basis set information
    • compose_elemental_basis()
  • convert - Conversion of formatted basis set data/files
    • convert_formatted_basis_file()
    • convert_formatted_basis_str()
  • fileio - Input/Output of files (including json)
    • get_all_filelist()
    • read_json_basis()
    • read_metadata()
    • read_notes_file()
    • read_references()
    • read_schema()
    • write_json_basis()
    • write_metadata()
    • write_references()
  • lut - Lookup tables element information
    • all_element_blocks()
    • all_element_names()
    • amchar_to_int()
    • amint_to_char()
    • electron_shells_start()
    • element_Z_from_name()
    • element_Z_from_sym()
    • element_data_from_Z()
    • element_data_from_name()
    • element_data_from_sym()
    • element_name_from_Z()
    • element_sym_from_Z()
  • manip - Manipulation of basis sets
    • autoabs_basis()
    • autoaux_basis()
    • create_element_data()
    • geometric_augmentation()
    • make_general()
    • merge_element_data()
    • optimize_general()
    • prune_basis()
    • prune_shell()
    • remove_free_primitives()
    • remove_primitive()
    • truhlar_calendarize()
    • uncontract_general()
    • uncontract_segmented()
    • uncontract_spdf()
  • memo - Custom memoization decorator
  • misc - Miscellaneous helper functions
    • basis_name_from_filename()
    • basis_name_to_filename()
    • compact_elements()
    • contraction_string()
    • expand_elements()
    • max_am()
    • transform_basis_name()
    • transpose_matrix()
  • notes - Handling of notes
    • process_notes()
  • printing - Functions for printing/outputting pieces of basis sets
    • component_basis_str()
    • ecp_pot_str()
    • electron_shell_str()
    • element_data_str()
  • references - Handling of reference data
    • compact_references()
    • reference_text()
  • skel - Creating of python object skeletons of basis set data
    • create_skel()
  • sort - Sorting of basis set data
    • sort_basis()
    • sort_basis_dict()
    • sort_potentials()
    • sort_references_dict()
    • sort_shell()
    • sort_shells()
    • sort_single_reference()
  • validator - Validation of basis sets
    • validate_data()
    • validate_data_dir()
    • validate_file()
• Output converters
  • writers - Formatting of basis set output
    • get_format_extension()
    • get_writer_formats()
    • write_formatted_basis_str()
• Basis set readers
  • readers - Reading formatted basis sets
    • get_reader_formats()
• Basis set reference writers
  • refconverters - Formatting of reference data
    • convert_references()
    • get_format_extension()
    • get_reference_formats()
• Developer Curation API
  • curate - Functions for helping to curate data
    • add_basis()
    • add_basis_from_dict()
    • add_elements()
    • add_elements_from_dict()
    • add_from_components()
    • basis_comparison_report()
    • compare_basis()
    • compare_basis_against_file()
    • compare_basis_files()
    • compare_basis_sets()
    • compare_ecp_pots()
    • compare_electron_shells()
    • compare_elements()
    • component_file_refs()
    • create_metadata_file()
    • diff_basis_dict()
    • diff_json_files()
    • ecp_pots_are_equal()
    • ecp_pots_are_subset()
    • electron_shells_are_equal()
    • electron_shells_are_subset()
    • elements_in_files()
    • potentials_difference()
    • shells_difference()