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from ase.calculators.singlepoint import SinglePointDFTCalculator
def test_read_gpaw_out(datadir):
"""Test reading of gpaw text output"""
from ase import io
# read input
output_file_name = datadir / 'gpaw_expected_text_output'
atoms = io.read(output_file_name)
# test calculator
calc = atoms.calc
assert isinstance(calc, SinglePointDFTCalculator)
assert calc.name == 'vdwtkatchenko09prl'
assert calc.parameters['calculator'] == 'gpaw'
for contribution in [
'kinetic', 'potential', 'external', 'xc',
'entropy (-st)', 'local']:
assert contribution in calc.energy_contributions
# for the record, include somehow XXX
# output in datadir / 'gpaw_expected_text_output' written by
"""
if 1:
from ase.build import molecule
from ase.calculators.vdwcorrection import vdWTkatchenko09prl
from gpaw import GPAW, FermiDirac
from gpaw.cluster import Cluster
from gpaw.analyse.vdwradii import vdWradii
from gpaw.analyse.hirshfeld import HirshfeldDensity, HirshfeldPartitioning
atoms = Cluster(molecule('H2'))
atoms.minimal_box(3)
calc = GPAW(xc='PBE', occupations=FermiDirac(0.1))
atoms.calc = vdWTkatchenko09prl(
HirshfeldPartitioning(calc),
vdWradii(atoms.get_chemical_symbols(), 'PBE'))
atoms.get_potential_energy()
"""
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