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import os
import pytest
calc = pytest.mark.calculator
@pytest.mark.filterwarnings('ignore:Specifying directory')
@calc('vasp')
def test_vasp_wdir(factory, atoms_co):
"""
Run tests to ensure that the VASP txt and label arguments function correctly,
i.e. correctly sets the working directories and works in that directory.
This is conditional on the existence of the ASE_VASP_COMMAND, VASP_COMMAND
or VASP_SCRIPT environment variables
"""
def compare_paths(path1, path2):
assert os.path.abspath(path1) == os.path.abspath(path2)
atoms = atoms_co # Aliasing
file1 = '_vasp_dummy_str.out'
file2 = '_vasp_dummy_io.out'
file3 = '_vasp_dummy_2.out'
testdir = '_dummy_txt_testdir'
label = os.path.join(testdir, 'vasp')
# Test
settings = dict(label=label,
xc='PBE',
prec='Low',
algo='Fast',
ismear=0,
sigma=1.,
istart=0,
lwave=False,
lcharg=False)
# Make 2 copies of the calculator object
calc = factory.calc(**settings)
calc2 = factory.calc(**settings)
# Check the calculator path is the expected path
compare_paths(calc.directory, testdir)
calc.set(txt=file1)
atoms.calc = calc
en1 = atoms.get_potential_energy()
# Check that the output files are in the correct directory
for fi in ['OUTCAR', 'CONTCAR', 'vasprun.xml']:
fi = os.path.join(testdir, fi)
assert os.path.isfile(fi)
# We open file2 in our current directory, so we don't want it to write
# in the label directory
with open(file2, 'w') as f:
calc2.set(txt=f)
atoms.calc = calc2
atoms.get_potential_energy()
# Test restarting from working directory in test directory
label2 = os.path.join(testdir, file3)
calc2 = factory.calc(restart=label, label=label2)
# Check the calculator path is the expected path
compare_paths(calc2.directory, testdir)
assert not calc2.calculation_required(calc2.atoms, ['energy', 'forces'])
en2 = calc2.get_potential_energy()
# Check that the restarted calculation didn't run, i.e. write to output file
assert not os.path.isfile(os.path.join(calc.directory, file3))
# Check that we loaded energy correctly
assert en1 == en2
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