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AtomliAtomli

File input and output

Use atomli.io.read and atomli.io.write for supported structure formats.

Read a structure

Section titled “Read a structure”
from atomli.io import read


atoms = read("structure.xyz")

Write a structure

Section titled “Write a structure”
from atomli.io import write


write("optimized.xyz", atoms)

The file suffix usually selects the format. When a format cannot represent a property, do not assume that property will survive a round trip. Verify the cell, periodicity, arrays, and constraints that matter to your workflow.