httk.iface package

httk Interface module

• The interface between httk and other software. Note: the idea is that this module should be useable without the other software installed. E.g., generation of input files to gulp shouldn’t require gulp installed.

Submodules

• httk.iface.ase_if module
  • rc_structure_to_symbols_and_scaled_positions()
  • uc_structure_to_symbols_and_scaled_positions()
• httk.iface.cif2cell_if module
  • out_to_struct()
• httk.iface.gulp_if module
  • generate_fake_potentials()
  • generate_fake_potentials_try2()
  • structure_to_gulp()
• httk.iface.isotropy_if module
  • out_to_cif()
  • reduced_coordgroups_to_input()
  • struct_to_input()
• httk.iface.jmol_if module
  • structure_to_jmol()
• httk.iface.openbabel_if_notstable module
• httk.iface.platon_if module
  • get_stidy_spacegroup()
  • platon_lis_to_struct_broken()
  • platon_lis_to_struct_broken2()
  • platon_sites_to_styin()
  • platon_styin_to_sgstruct()
  • platon_styout_to_sgstruct()
  • platon_styout_to_structure()
  • sites_to_platon()
  • structure_to_platon()
• httk.iface.spglib_if module
  • spglib_out_to_struct()
• httk.iface.vasp_if module
  • OutcarReader
    • OutcarReader.parse()
  • calculate_kpoints()
  • copy_template()
  • get_magmom()
  • get_magnetizations()
  • get_pseudopotential()
  • is_dualmagnetic()
  • magnetization_recurse()
  • poscar_to_strs()
  • poscar_to_structure()
  • prepare_single_run()
  • read_outcar()
  • structure_to_comment()
  • structure_to_poscar()
  • write_generic_kpoints_file()
  • write_kpoints_file()
  • write_poscar()