Contains classes for calculating/parsing descriptors.

descriptors

• acelib
  • ace_potential
    • ACEPotential
      • ACEPotential.set_funcs()
      • ACEPotential.write_pot()
  • clebsch_gordan_coupling
    • clebsch_gordan_coupling()
  • common_utils
    • check_triangle()
    • filled_perm()
    • flatten()
    • get_ms()
    • group_vector_by_nodes()
    • group_vector_by_nodes_pairwise()
    • group_vector_by_orbits()
  • coupling_utils
    • apply_ladder_relationships()
    • build_and_write_to_tabulated()
    • build_tree_for_l_intermediates()
    • calculate_highest_coupling_representation()
    • calculate_mu_n_l()
    • calculate_mu_nu_rank()
    • combine_blocks()
    • combine_muvector_nvector()
    • compute_intermediates()
    • compute_pa_labels_raw()
    • create_unique_combinations()
    • generate_l_LR()
    • generate_nl()
    • generate_tree_labels()
    • get_mapped()
    • get_mapped_subset()
    • lammps_remap()
    • read_from_tabulated()
    • simple_parity_filter()
  • symmetric_group_manipulations
    • calculate_degenerate_orbit()
    • check_sequential()
    • enforce_sorted_orbit()
    • find_degenerate_indices()
    • leaf_filter()
  • tree_sorting
    • Node
      • Node.value
      • Node.value_tuple
      • Node.children
      • Node.leaves
      • Node.left
      • Node.right
      • Node.is_sorted
      • Node.parent
      • Node.tree_id
      • Node.check_sorted()
      • Node.flip_children()
      • Node.get_current_value_tuple()
      • Node.return_children_vals()
      • Node.set_children()
      • Node.update_children()
    • build_full_tree()
    • build_quick_tree()
  • wigner_coupling
    • wigner_3j_coupling()
  • young
    • YoungSubgroup
      • YoungSubgroup.rank
      • YoungSubgroup.partition
      • YoungSubgroup.fills
      • YoungSubgroup.nodes
      • YoungSubgroup.remainder
      • YoungSubgroup.check_single_fill()
      • YoungSubgroup.is_column_sort()
      • YoungSubgroup.is_row_sort()
      • YoungSubgroup.reverse_vector()
      • YoungSubgroup.sigma_c_partitions()
      • YoungSubgroup.subgroup_fill()
      • YoungSubgroup.unique_permutations()

• ace
  • ACE
    • ACE.couplings_yace_file
    • ACE.backconvert_units()
    • ACE.check_coupling_coeffs()
    • ACE.convert_units()
    • ACE.data_name
• atomic_density
  • AtomicDensity
    • AtomicDensity.backconvert_units()
    • AtomicDensity.convert_units()
    • AtomicDensity.get_optimal_sigma()
    • AtomicDensity.data_name
• bispectrum
  • Bispectrum
    • Bispectrum.backconvert_units()
    • Bispectrum.convert_units()
    • Bispectrum.data_name
• descriptor
  • Descriptor
    • Descriptor.parameters
    • Descriptor.backconvert_units()
    • Descriptor.calculate_from_atoms()
    • Descriptor.calculate_from_json()
    • Descriptor.calculate_from_qe_out()
    • Descriptor.convert_local_to_3d()
    • Descriptor.convert_units()
    • Descriptor.enforce_pbc()
    • Descriptor.gather_descriptors()
    • Descriptor.read_dimensions_from_json()
    • Descriptor.setup_lammps_tmp_files()
    • Descriptor.descriptors_contain_xyz
    • Descriptor.feature_size
    • Descriptor.si_dimension
    • Descriptor.si_unit_conversion
• lammps_utils
  • extract_compute_np()
  • set_cmdlinevars()
• minterpy_descriptors
  • MinterpyDescriptors
    • MinterpyDescriptors.backconvert_units()
    • MinterpyDescriptors.convert_units()
    • MinterpyDescriptors.data_name