atomforge-py 0.1.0

Python interface for AtomForge: load, edit, and view atomic structures

Load, programmatically edit, and launch the AtomForge GUI to view atomic structures directly from Python.

Quick-start

import atomforge as af

# Load any format (XYZ/extXYZ natively; CIF/VASP/PDB via ase extra)
s = af.load("crystal.cif")

# Build from scratch
s2 = af.Structure()
s2.set_cell(2.87, 2.87, 2.87)   # BCC iron unit cell
s2.add_atom("Fe", 0.0,   0.0,   0.0)
s2.add_atom("Fe", 1.435, 1.435, 1.435)

# Supercell + open in the AtomForge GUI (non-blocking)
s2.repeat(4, 4, 4).view()

# Edit and save
s2.translate(1, 0, 0).save("shifted.xyz")

Formats

XYZ and extended-XYZ are handled natively with no dependencies. CIF, VASP/POSCAR, PDB, LAMMPS, mol2, and all other ASE-supported formats are available via the ase extra:

pip install "atomforge[ase]"

Viewing

structure.view() serialises the structure to a temporary XYZ file and launches the AtomForge executable as a detached subprocess. Set the ATOMFORGE_PATH environment variable to the full path of AtomForge.exe if it is not on PATH.