ase : A set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations ( https://wiki.fysik.dtu.dk/ase/ https://pypi.org/project/ase/ )
gpaw : GPAW is a density-functional theory (DFT) Python code based on the projector-augmented wave (PAW) method and the atomic simulation environment (ASE) ( https://wiki.fysik.dtu.dk/gpaw/ https://pypi.org/project/gpaw/ )
quantum-espresso : Suite for first-principles electronic-structure calculations and materials modeling ( https://www.quantum-espresso.org/ )
Add an ebuild in portage :
The ebuild is now in the portage tree.
You can also use layman : emerge layman then layman -a phackerlay
For Paludis use this rsync : rsync://gentoo.zugaina.org/phackerlay-portage
If you have a problem : ycarus(-at-)zugaina.org