How to use the gpaw.io.tar.Reader function in gpaw
To help you get started, we’ve selected a few gpaw examples, based on popular ways it is used in public projects.
Secure your code as it's written. Use Snyk Code to scan source code in minutes - no build needed - and fix issues immediately.
rosswhitfield / ase / ase / io / gpw.py View on Github 
def read_old_gpw(filename):
from gpaw.io.tar import Reader
r = Reader(filename)
positions = r.get('CartesianPositions') * Bohr
numbers = r.get('AtomicNumbers')
cell = r.get('UnitCell') * Bohr
pbc = r.get('BoundaryConditions')
tags = r.get('Tags')
magmoms = r.get('MagneticMoments')
energy = r.get('PotentialEnergy') * Hartree
if r.has_array('CartesianForces'):
forces = r.get('CartesianForces') * Hartree / Bohr
else:
forces = None
atoms = Atoms(positions=positions,
numbers=numbers,
cell=cell,gpaw
GPAW: DFT and beyond within the projector-augmented wave method
GPL-3.0
Latest version published 4 months ago