pyxtal.lego package
Submodules
- pyxtal.lego.builder module
RandomDispBounds
calculate_S()
calculate_dSdx()
create_trajectory()
generate_wp_lib_par()
generate_xtal()
generate_xtal_par()
get_input_from_letters()
minimize_from_x()
minimize_from_x_par()
mof_builder
mof_builder.generate_xtal()
mof_builder.generate_xtals_from_wp_libs()
mof_builder.get_input_from_letters()
mof_builder.get_input_from_ref_xtal()
mof_builder.get_similarity()
mof_builder.get_wp_libs_from_spglist()
mof_builder.get_wp_libs_from_xtals()
mof_builder.import_structures()
mof_builder.optimize_reps()
mof_builder.optimize_reps_mproc()
mof_builder.optimize_reps_serial()
mof_builder.optimize_xtal()
mof_builder.optimize_xtals()
mof_builder.optimize_xtals_mproc()
mof_builder.optimize_xtals_serial()
mof_builder.print_memory_usage()
mof_builder.process_xtal()
mof_builder.process_xtals()
mof_builder.set_criteria()
mof_builder.set_descriptor_calculator()
mof_builder.set_reference_enviroments()
- pyxtal.lego.SO3 module
- pyxtal.lego.basinhopping module