httk-atomistic

This site documents specifically the httk-atomistic module. For the full documentation of httk₂ as a whole, see docs.httk.org.

httk-atomistic is a httk₂ module providing crystal structure representations under the namespace httk.atomistic.

Quick links

Install

Preferably work in a Python virtual environment, then do:

git clone https://github.com/httk/httk-atomistic
cd httk-atomistic
python -m pip install -e .

Usage example

from httk.atomistic import Structure, StructurePrimitiveView

structure = Structure(
    cell=[[4.0, 0.0, 0.0], [0.0, 4.0, 0.0], [0.0, 0.0, 4.0]],
    sites=[[0.0, 0.0, 0.0], [0.5, 0.5, 0.5]],
    species=[
        {"name": "Na", "chemical_symbols": ["Na"], "concentration": [1.0]},
        {"name": "Cl", "chemical_symbols": ["Cl"], "concentration": [1.0]},
    ],
    species_at_sites=["Na", "Cl"],
)

# Present the same structure as an spglib-like (lattice, positions, numbers) tuple.
lattice, positions, numbers = StructurePrimitiveView(structure)

Documentation