ai2_kit.domain.util module#

class ai2_kit.domain.util.LammpsData(atoms)[source]#

Bases: object

LammpsData is a class to read and write lammps data file. from: https://gitee.com/chiahsinchu/toolbox/blob/dev/toolbox/io/lammps.py

set_angles(angles)[source]#

set_atype(atype)[source]#

set_atype_from_specorder(specorder)[source]#

set_bonds(bonds)[source]#

set_dihedral(dihedrals)[source]#

set_res_id(res_id)[source]#

set_velocities(velocities)[source]#

write(fp, **kwargs)[source]#

ai2_kit.domain.util.cp2k_dump_input(input_dict, fp)[source]#

ai2_kit.domain.util.cp2k_dumps_input(input_dict)[source]#

ai2_kit.domain.util.cp2k_load_input(fp)[source]#

ai2_kit.domain.util.cp2k_loads_input(text)[source]#

ai2_kit.domain.util.cp2k_parse_input(fp)[source]#

ai2_kit.domain.util.cp2k_process_macro(fp)[source]#

ai2_kit.domain.util.cp2p_substitute_vars(string, vars: dict)[source]#