print_logo()
pyxtal
pyxtal.apply_perturbation()
pyxtal.are_valid_numIons()
pyxtal.build()
pyxtal.check_H_coordination()
pyxtal.check_distance()
pyxtal.check_mapping()
pyxtal.check_short_distances()
pyxtal.check_short_distances_by_dict()
pyxtal.check_validity()
pyxtal.copy()
pyxtal.cut_lattice()
pyxtal.find_matched_lattice()
pyxtal.from_1d_rep()
pyxtal.from_CSD()
pyxtal.from_json()
pyxtal.from_prototype()
pyxtal.from_random()
pyxtal.from_seed()
pyxtal.from_spg_wps_rep()
pyxtal.from_tabular_representation()
pyxtal.get_1D_comp()
pyxtal.get_1D_representation()
pyxtal.get_1d_rep_x()
pyxtal.get_Pearson_Symbol()
pyxtal.get_XRD()
pyxtal.get_alternatives()
pyxtal.get_bounds()
pyxtal.get_density()
pyxtal.get_dimensionality()
pyxtal.get_disps_optim()
pyxtal.get_disps_sets()
pyxtal.get_disps_single()
pyxtal.get_dof()
pyxtal.get_forcefield()
pyxtal.get_free_axis()
pyxtal.get_init_translations()
pyxtal.get_intermolecular_energy()
pyxtal.get_min_values()
pyxtal.get_neighboring_dists()
pyxtal.get_neighboring_molecules()
pyxtal.get_num_torsions()
pyxtal.get_orientation_energy()
pyxtal.get_reduced_composition()
pyxtal.get_rep_bounds_from_spg_wps_cell()
pyxtal.get_rms_dist()
pyxtal.get_separations()
pyxtal.get_site_labels()
pyxtal.get_spherical_images()
pyxtal.get_std_representation()
pyxtal.get_structure_factor()
pyxtal.get_tabular_representation()
pyxtal.get_tabular_representations()
pyxtal.get_transition()
pyxtal.get_transition_by_path()
pyxtal.get_xtal_string()
pyxtal.get_zprime()
pyxtal.has_special_site()
pyxtal.is_duplicate()
pyxtal.load_dict()
pyxtal.make_transitions()
pyxtal.optimize_lattice()
pyxtal.optimize_lattice_and_rotation()
pyxtal.optimize_orientation_by_energy()
pyxtal.remove_species()
pyxtal.remove_water()
pyxtal.resort()
pyxtal.resort_species()
pyxtal.resymmetrize()
pyxtal.save_dict()
pyxtal.set_cutoff()
pyxtal.set_site_coordination()
pyxtal.show()
pyxtal.show_mol_cluster()
pyxtal.sort_sites_by_mult()
pyxtal.sort_sites_by_numIons()
pyxtal.subgroup()
pyxtal.subgroup_by_path()
pyxtal.subgroup_once()
pyxtal.substitute()
pyxtal.substitute_1_2()
pyxtal.substitute_linear()
pyxtal.substitute_molecules()
pyxtal.supergroup()
pyxtal.supergroups()
pyxtal.to_ase()
pyxtal.to_atomic_xtal()
pyxtal.to_file()
pyxtal.to_json()
pyxtal.to_molecular_xtal()
pyxtal.to_pymatgen()
pyxtal.to_pyxtal_center()
pyxtal.to_standard_setting()
pyxtal.to_subgroup()
pyxtal.to_subgroup_zp2()
pyxtal.transform()
pyxtal.translate()
pyxtal.update_from_1d_rep()
pyxtal.update_wyckoffs()
Profile
Similarity
XRD
add_peak()
axial_div()
axial_div_bak()
check_pxrd_match()
create_index()
gaussian()
gaussian_integrated()
get_all_intensity()
get_all_intensity_par()
get_intensity()
get_para_from_pxrd()
is_multiple()
lorentzian()
map_intensity()
mod_pseudo_voigt()
pseudo_voigt()
pxrd_refine()
similarity_calculate()
block_crystal()
get_additional_asu_conditions()
logo
random_crystal
call_opt_single()
database
database_topology
dftb_opt_single()
gulp_opt_single()
mace_opt_single()
make_db_from_CSD()
make_entry_from_CSD()
make_entry_from_CSD_web()
make_entry_from_pyxtal()
opt_single()
process_xtal()
setup_worker_logger()
vasp_opt_single()
cart2sph()
correlation()
correlation_go()
correlation_opt()
expand_sph()
fibonacci_sphere()
get_alignment()
orientation_order
sph2cart()
spherical_image
xyz2sph()
CubicElasticModuli
Voigt_6_to_full_3x3_strain()
Voigt_6_to_full_3x3_stress()
Voigt_6x6_to_cubic()
Voigt_6x6_to_full_3x3x3x3()
cubic_to_Voigt_6x6()
elastic_moduli()
elastic_properties()
fit_elastic_constants()
full_3x3_to_Voigt_6_index()
full_3x3_to_Voigt_6_strain()
full_3x3_to_Voigt_6_stress()
full_3x3x3x3_to_Voigt_6x6()
generate_strained_configs()
invariants()
measure_triclinic_elastic_constants()
poisson_ratio()
rotate_cubic_elastic_constants()
rotate_elastic_constants()
youngs_modulus()
get_cif_str_for_pyxtal()
in_merged_coords()
read_cif()
search_molecules_in_crystal()
structure_from_ext
write_cif()
Lattice
gaussian_random_variable()
generate_cellpara()
generate_cellpara_0D()
generate_cellpara_1D()
generate_cellpara_2D()
matrix2para()
para2matrix()
random_shear_matrix()
random_vector()
molecular_crystal
Box
Orientation
compare_mol_connectivity()
find_rotor_from_smile()
generate_molecules()
get_inertia_tensor()
has_non_aromatic_ring()
is_compatible_symmetry()
make_graph()
pyxtal_molecule
reoriented_molecule()
AtomTypeError
CSDError
Comp_CompatibilityError
ConformerError
Error
ReadSeedError
Symm_CompatibilityError
VolumeError
printx()
OperationAnalyzer
aa2matrix()
angle()
apply_ops()
apply_ops_diagonal()
are_equal()
check_distance()
check_images()
create_matrix()
distance()
distance_matrix()
distance_matrix_no_PBC()
filtered_coords()
filtered_coords_euclidean()
find_ids()
get_best_match()
get_inverse()
get_inverse_ops()
is_orthogonal()
rotate_vector()
verify_distances()
get_dspacing()
has_reduction()
plane
planes
reduced_hkl()
structure_factor()
representation
representation_atom
find_mapping()
find_mapping_per_element()
find_xyz()
new_path()
new_structure()
search_G1()
search_G2()
supergroup
supergroups
write_poscars()
Group
Hall
SymmetryData
Wyckoff_position
abc2matrix()
are_equivalent_ops()
check_symmetry_and_dim()
check_wyckoff_position()
choose_wyckoff()
choose_wyckoff_mol()
find_axis_order()
generate_possible_hkls()
get_all_polar_space_groups()
get_bravais_lattice()
get_canonical_hkl()
get_canonical_hkl_series()
get_close_packed_groups()
get_generators()
get_lattice_type()
get_pbc_and_lattice()
get_point_group()
get_symbol_and_number()
get_symmetry_directions()
get_symmetry_from_ops()
get_wyckoff_symmetry()
get_wyckoffs()
identity_ops()
index_from_letter()
is_hkl_allowed()
is_hkl_allowed_by_bravais()
jk_from_i()
letter_from_index()
op_transform()
op_translation()
organized_wyckoffs()
para2ferro()
rf()
search_cloest_wp()
site_symm()
site_symmetry
swap_xyz_ops()
swap_xyz_string()
symmetry_element_from_axis()
transform_ops()
trim_ops()
Tol_matrix
Kgrid()
ase2pymatgen()
check_upper_bounds()
extract_ase_db()
find_dir()
generate_wp_lib()
get_pmg_dist()
get_similar_cids_from_pubchem()
get_struc_from__parser()
get_symmetrized_pmg()
get_wyc_from_comp()
good_lattice()
listToString()
new_struc()
new_struc_wo_energy()
parse_cif()
prettify()
process_csd_cif()
pymatgen2ase()
reset_lammps_cell()
search_csd_code_by_pubchem()
search_csd_entries_by_code()
sort_by_dimer()
split_list_by_ratio()
symmetrize()
symmetrize_cell()
addBox()
addlines()
display_atomic()
display_cluster()
display_crystals()
display_mol_crystals()
display_molecular()
display_molecular_site()
display_molecule()
display_molecules()
atom_site
mol_site
in_lists()
wyckoff_split