httk.external package

Submodules

httk.external.aflow_ext module

httk.external.aflow_ext.aflow(ioa_in, args, timeout=30)[source]
httk.external.aflow_ext.standard_primitive(struct)[source]

httk.external.ase_glue module

class httk.external.ase_glue.StructureAsePlugin[source]

Bases: httk.core.httkobject.HttkPlugin

classmethod from_Atoms(atoms)[source]
name = 'ase'
plugin_init(struct)[source]
to_Atoms()[source]
httk.external.ase_glue.ase_atoms_to_structure(atoms, hall_symbol)[source]
httk.external.ase_glue.ase_read_structure(f)[source]
httk.external.ase_glue.ase_write_struct(struct, ioa, format=None)[source]
httk.external.ase_glue.coordgroups_reduced_rc_to_unitcellsites(coordgroups, basis, hall_symbol, reduce=False)[source]
httk.external.ase_glue.primitive_from_conventional_cell(atoms, spacegroup=1, setting=1)[source]

Returns primitive cell given an Atoms object for a conventional cell and it’s spacegroup.

Code snippet kindly posted by Jesper Friis,
https://listserv.fysik.dtu.dk/pipermail/ase-users/2011-January/000911.html
httk.external.ase_glue.structure_to_ase_atoms(struct)[source]

httk.external.cif2cell_ext module

httk.external.cif2cell_ext.cif2cell(cwd, args, timeout=30)[source]
httk.external.cif2cell_ext.cif_to_structure_noreduce(f)[source]
httk.external.cif2cell_ext.cif_to_structure_reduce(f)[source]
httk.external.cif2cell_ext.coordgroups_reduced_rc_to_unitcellsites(coordgroups, basis, hall_symbol)[source]

httk.external.command module

class httk.external.command.Command(cmd, args, cwd=None, inputstr=None, stophook=None)[source]

Bases: object

receive()[source]
run(timeout, debug=False)[source]
send(command)[source]
start()[source]
stdin
stop()[source]
wait_finish(timeout=None)[source]

httk.external.gulp_ext module

httk.external.gulp_ext.jmol(cwd, args, timeout=10)[source]
httk.external.gulp_ext.show(struct)[source]

httk.external.isotropy_ext module

httk.external.isotropy_ext.isotropy(cwd, args, inputstr, timeout=30)[source]
httk.external.isotropy_ext.struct_process_with_isotropy(struct)[source]
httk.external.isotropy_ext.uc_reduced_coordgroups_process_with_isotropy(coordgroup, cell, get_wyckoff=False)[source]

httk.external.jmol module

httk.external.jmol.check_works()[source]
httk.external.jmol.main()[source]
httk.external.jmol.run(cwd, args, timeout=None)[source]
httk.external.jmol.start(cwd='./', args=['-I'])[source]

httk.external.numpy_ext module

httk.external.platon_ext module

httk.external.platon_ext.addsym(struct)[source]
httk.external.platon_ext.addsym_spacegroup(struct)[source]
httk.external.platon_ext.cif_to_sgstructure(ioa)[source]
httk.external.platon_ext.platon(cwd, args, timeout=60)[source]
httk.external.platon_ext.structure_addsym_and_tidy(struct)[source]
httk.external.platon_ext.structure_tidy(struct)[source]
httk.external.platon_ext.structure_tidy_old(struct)[source]
httk.external.platon_ext.structure_to_sgstructure(struct)[source]

httk.external.pymatgen_glue module

httk.external.pymatgen_glue.set_mp_key(key)[source]

httk.external.pyspglib_ext module

pyspglib external module

httk.external.pyspglib_ext.analysis(struct, symprec=1e-05)[source]
httk.external.pyspglib_ext.primitive(struct, symprec=1e-05)[source]
httk.external.pyspglib_ext.structure_to_spglib_atoms(struct)[source]

httk.external.subimport module

httk.external.subimport.submodule_import_external(modulepath, pkg)[source]

Module contents