Installation

Requires Python >= 3.9. Core dependencies: numpy, scipy, matplotlib, ase.

pip install unfolding

Optional extras

Install the extra matching the code you want to read output from:

Extra	Enables	Dependencies
`phonopy`	`phonopy_unfold` (phonon supercell unfolding)	phonopy
`siesta`	`unfold_siesta` (SIESTA LCAO unfolding)	HamiltonIO >= 0.3.8, sisl
`abinit`	`unfold_abinit` (ABINIT WFK unfolding); `HamiltonIO.abinit.read_wfk` parses the WFK	HamiltonIO >= 0.3.8, netCDF4
`abinit-paw` (manual)	PAW WFK + JTH XML spectral weights	HamiltonIO, pypao, abinao
`vasp-paw` (manual)	PAW WAVECAR + licensed POTCAR spectral weights	HamiltonIO, pymatgen, pypao
`abipy`	`DDB_unfolder` (ABINIT DDB phonon unfolding)	abipy + a working `anaddb`
`dev`	test suite	pytest, sympy

pip install unfolding[siesta]      # SIESTA
pip install unfolding[abinit]      # ABINIT WFK
pip install unfolding[abipy]       # ABINIT DDB (needs anaddb)
pip install unfolding[phonopy]     # phonopy force constants

PAW backends also need pypao and abinao (ABINIT route), or pymatgen and pypao (VASP route). Install those packages in the same environment as unfolding; no VASP POTCAR is shipped or fetched.

Notes

All backend imports are lazy: the core package works without any extra installed, and a missing backend raises an ImportError naming the extra to install.
The DDB route shells out to ABINIT’s anaddb, so a working ABINIT installation must be on your PATH (or configured in abipy’s manager.yml).