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"""
Check the many ways of specifying KPOINTS
"""
import os
import pytest
from ase.build import bulk
from .filecmp_ignore_whitespace import filecmp_ignore_whitespace
calc = pytest.mark.calculator
@pytest.fixture
def atoms():
return bulk('Al', 'fcc', a=4.5, cubic=True)
def check_kpoints_line(n, contents):
"""Assert the contents of a line"""
with open('KPOINTS', 'r') as f:
lines = f.readlines()
assert lines[n].strip() == contents
@pytest.fixture
def write_kpoints(atoms):
"""Helper fixture to write the input kpoints file"""
def _write_kpoints(factory, **kwargs):
calc = factory.calc(**kwargs)
calc.initialize(atoms)
calc.write_kpoints(atoms=atoms)
return atoms, calc
return _write_kpoints
@calc('vasp')
def test_vasp_kpoints_111(factory, write_kpoints):
# Default to (1 1 1)
write_kpoints(factory, gamma=True)
check_kpoints_line(2, 'Gamma')
check_kpoints_line(3, '1 1 1')
@calc('vasp')
def test_vasp_kpoints_3_tuple(factory, write_kpoints):
# 3-tuple prints mesh
write_kpoints(factory, gamma=False, kpts=(4, 4, 4))
check_kpoints_line(2, 'Monkhorst-Pack')
check_kpoints_line(3, '4 4 4')
@calc('vasp')
def test_vasp_kpoints_auto(factory, write_kpoints):
# Auto mode
write_kpoints(factory, kpts=20)
check_kpoints_line(1, '0')
check_kpoints_line(2, 'Auto')
check_kpoints_line(3, '20')
@calc('vasp')
def test_vasp_kpoints_1_element_list_gamma(factory, write_kpoints):
# 1-element list ok, Gamma ok
write_kpoints(factory, kpts=[20], gamma=True)
check_kpoints_line(1, '0')
check_kpoints_line(2, 'Auto')
check_kpoints_line(3, '20')
@calc('vasp')
def test_kspacing_supress_kpoints_file(factory, write_kpoints):
# KSPACING suppresses KPOINTS file
Al, calc = write_kpoints(factory, kspacing=0.23)
calc.write_incar(Al)
assert not os.path.isfile('KPOINTS')
with open('INCAR', 'r') as f:
assert ' KSPACING = 0.230000\n' in f.readlines()
@calc('vasp')
def test_negative_kspacing_error(factory, write_kpoints):
# Negative KSPACING raises an error
with pytest.raises(ValueError):
write_kpoints(factory, kspacing=-0.5)
@calc('vasp')
def test_weighted(factory, write_kpoints):
# Explicit weighted points with nested lists, Cartesian if not specified
write_kpoints(factory,
kpts=[[0.1, 0.2, 0.3, 2], [0.0, 0.0, 0.0, 1],
[0.0, 0.5, 0.5, 2]])
with open('KPOINTS.ref', 'w') as f:
f.write("""KPOINTS created by Atomic Simulation Environment
3
Cartesian
0.100000 0.200000 0.300000 2.000000
0.000000 0.000000 0.000000 1.000000
0.000000 0.500000 0.500000 2.000000
""")
assert filecmp_ignore_whitespace('KPOINTS', 'KPOINTS.ref')
@calc('vasp')
def test_explicit_auto_weight(factory, write_kpoints):
# Explicit points as list of tuples, automatic weighting = 1.
write_kpoints(factory,
kpts=[(0.1, 0.2, 0.3), (0.0, 0.0, 0.0), (0.0, 0.5, 0.5)],
reciprocal=True)
with open('KPOINTS.ref', 'w') as f:
f.write("""KPOINTS created by Atomic Simulation Environment
3
Reciprocal
0.100000 0.200000 0.300000 1.0
0.000000 0.000000 0.000000 1.0
0.000000 0.500000 0.500000 1.0
""")
assert filecmp_ignore_whitespace('KPOINTS', 'KPOINTS.ref')
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