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# fmt: off
import io
from ase.io import read
header = """
___ ___ ___ _ _ _
| | |_ | | | |
| | | | | . | | | |
|__ | _|___|_____| 21.1.0
|___|_|
"""
densities = """
Densities:
Coarse grid: 32*32*32 grid
Fine grid: 64*64*64 grid
Total Charge: 1.000000
"""
atoms = """
Reference energy: -26313.685229
Positions:
0 Al 0.000000 0.000000 0.000000 ( 0.0000, 0.0000, 0.0000)
Unit cell:
periodic x y z points spacing
1. axis: yes 4.050000 0.000000 0.000000 21 0.1929
2. axis: yes 0.000000 4.050000 0.000000 21 0.1929
3. axis: yes 0.000000 0.000000 4.050000 21 0.1929
Energy contributions relative to reference atoms: (reference = -26313.685229)
Kinetic: +23.028630
Potential: -8.578488
External: +0.000000
XC: -24.279425
Entropy (-ST): -0.381921
Local: -0.018721
Extra
stuff: 117.420000
--------------------------
Free energy: -10.229926
Extrapolated: -10.038965
"""
orbitals = """
Band Eigenvalues Occupancy
0 -6.19111 2.00000
1 2.15616 0.33333
2 2.15616 0.33333
3 2.15616 0.33333
"""
forces = """
Forces in eV/Ang:
0 Al 0.00000 0.00000 -0.00000
"""
stress = """
Stress tensor:
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000
0.000000 0.000000 0.000000"""
# Three configurations. Only 1. and 3. has forces.
text = (header + densities + atoms + orbitals + forces +
atoms + atoms + forces + stress)
def test_gpaw_output():
"""Regression test for #896.
"ase.io does not read all configurations from gpaw-out file"
"""
fd = io.StringIO(text)
configs = read(fd, index=':', format='gpaw-out')
assert len(configs) == 3
for config in configs:
assert config.get_initial_charges().sum() == 1
assert len(configs[0].calc.get_eigenvalues()) == 4
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