ai2_kit.domain.util module#
- class ai2_kit.domain.util.LammpsData(atoms)#
Bases:
objectLammpsData 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)#
- set_atype(atype)#
- set_atype_from_specorder(specorder)#
- set_bonds(bonds)#
- set_dihedral(dihedrals)#
- set_res_id(res_id)#
- write(fp, **kwargs)#
- ai2_kit.domain.util.dump_cp2k_input(input_dict, fp)#
- ai2_kit.domain.util.dumps_cp2k_input(input_dict)#
- ai2_kit.domain.util.load_cp2k_input(fp)#
- ai2_kit.domain.util.loads_cp2k_input(text)#