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# fmt: off
"""
Check the many ways of specifying KPOINTS
"""
import os
import pytest
from ase.build import bulk
from ase.calculators.vasp.create_input import format_kpoints
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') as fd:
lines = fd.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
def test_vasp_kpoints_111(atoms):
# Default to (1 1 1)
string = format_kpoints(gamma=True, atoms=atoms, kpts=(1, 1, 1))
check_kpoints_string(string, 2, 'Gamma')
check_kpoints_string(string, 3, '1 1 1')
def test_vasp_kpoints_3_tuple(atoms):
string = format_kpoints(gamma=False, kpts=(4, 4, 4), atoms=atoms)
lines = string.split('\n')
assert lines[1] == '0'
assert lines[2] == 'Monkhorst-Pack'
assert lines[3] == '4 4 4'
def check_kpoints_string(string, lineno, value):
assert string.splitlines()[lineno].strip() == value
def test_vasp_kpoints_auto(atoms):
string = format_kpoints(atoms=atoms, kpts=20)
check_kpoints_string(string, 1, '0')
check_kpoints_string(string, 2, 'Auto')
check_kpoints_string(string, 3, '20')
def test_vasp_kpoints_1_element_list_gamma(atoms):
# 1-element list ok, Gamma ok
string = format_kpoints(atoms=atoms, kpts=[20], gamma=True)
check_kpoints_string(string, 1, '0')
check_kpoints_string(string, 2, 'Auto')
check_kpoints_string(string, 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') as fd:
assert 'KSPACING = 0.230000\n' in fd.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)
def test_weighted(atoms, testdir):
# Explicit weighted points with nested lists, Cartesian if not specified
string = format_kpoints(
atoms=atoms,
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', 'w') as fd:
fd.write(string)
with open('KPOINTS.ref', 'w') as fd:
fd.write("""KPOINTS created by Atomic Simulation Environment
3 \n\
Cartesian
0.100000 0.200000 0.300000 2.000000 \n\
0.000000 0.000000 0.000000 1.000000 \n\
0.000000 0.500000 0.500000 2.000000 \n\
""")
assert filecmp_ignore_whitespace('KPOINTS', 'KPOINTS.ref')
def test_explicit_auto_weight(atoms, testdir):
# Explicit points as list of tuples, automatic weighting = 1.
string = format_kpoints(
atoms=atoms,
kpts=[(0.1, 0.2, 0.3), (0.0, 0.0, 0.0), (0.0, 0.5, 0.5)],
reciprocal=True)
with open('KPOINTS', 'w') as fd:
fd.write(string)
with open('KPOINTS.ref', 'w') as fd:
fd.write("""KPOINTS created by Atomic Simulation Environment
3 \n\
Reciprocal
0.100000 0.200000 0.300000 1.0 \n\
0.000000 0.000000 0.000000 1.0 \n\
0.000000 0.500000 0.500000 1.0 \n\
""")
assert filecmp_ignore_whitespace('KPOINTS', 'KPOINTS.ref')
def test_bandpath(atoms):
bandpath = atoms.cell.bandpath('GXMGRX,MR', npoints=100)
string = format_kpoints(atoms=atoms, kpts=bandpath.kpts, reciprocal=True)
check_kpoints_string(string, 1, '100')
check_kpoints_string(string, 2, 'Reciprocal')
check_kpoints_string(string, 3, '0.000000 0.000000 0.000000 1.0')
check_kpoints_string(string, 102, '0.500000 0.500000 0.500000 1.0')
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