httk.atomistic.compound module

class httk.atomistic.compound.Compound(element_wyckoff_sequence, formula, spacegroup_number, extended, extensions, wyckoff_sequence, anonymous_wyckoff_sequence, anonymous_formula, formula_symbols, formula_counts, pbc)[source]

Bases: HttkObject

add_name(name)[source]
add_names(names)[source]
add_ref(ref)[source]
add_refs(refs)[source]
add_tag(tag, val)[source]
add_tags(tags)[source]
property anonymous_formula
property anonymous_wyckoff_sequence
classmethod create(base_on_structure=None, lift_tags=True, lift_refs=True)[source]

struct: Structure object which forms the basis of this object

property formula_counts
property formula_symbols
get_names()[source]
get_refs()[source]
get_tag(tag)[source]
get_tags()[source]
property number_of_elements
property wyckoff_sequence
class httk.atomistic.compound.CompoundName(compound, name)[source]

Bases: HttkObject

class httk.atomistic.compound.CompoundRef(compound, reference)[source]

Bases: HttkObject

class httk.atomistic.compound.CompoundStructure(compound, structure)[source]

Bases: HttkObject

classmethod create(compound, structure)[source]
class httk.atomistic.compound.CompoundTag(compound, tag, value)[source]

Bases: HttkObject

class httk.atomistic.compound.ComputationRelatedCompound(computation, compound)[source]

Bases: HttkObject

classmethod create(computation, compound)[source]
httk.atomistic.compound.main()[source]