def test_vasp2_wdir(require_vasp):
"""
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
"""
import filecmp
import os
from ase.test.calculator.vasp import installed2 as installed
from ase import Atoms
from ase.calculators.vasp import Vasp2 as Vasp
assert installed()
def compare_paths(path1, path2):
assert os.path.abspath(path1) == os.path.abspath(path2)
# Test setup system, borrowed from vasp_co.py
d = 1.14
atoms = Atoms('CO', positions=[(0, 0, 0), (0, 0, d)], pbc=True)
atoms.center(vacuum=5.)
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 = Vasp(**settings)
calc2 = Vasp(**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()
# Make sure the two outputfiles are identical
assert filecmp.cmp(os.path.join(calc.directory, file1), file2)
# Test restarting from working directory in test directory
label2 = os.path.join(testdir, file3)
calc2 = Vasp(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
def test_vasp2_check_state():
"""
Run tests to ensure that the VASP check_state() function call works correctly,
i.e. correctly sets the working directories and works in that directory.
This is conditional on the existence of the VASP_COMMAND or VASP_SCRIPT
environment variables
"""
from ase.test.vasp import installed2 as installed
import os
from ase import Atoms
from ase.calculators.vasp import Vasp2 as Vasp
assert installed()
# Test setup system, borrowed from vasp_co.py
d = 1.14
atoms = Atoms('CO', positions=[(0, 0, 0), (0, 0, d)], pbc=True)
atoms.extend(Atoms('CO', positions=[(0, 2, 0), (0, 2, d)]))
atoms.center(vacuum=5.)
# Test
settings = dict(xc='LDA',
prec='Low',
algo='Fast',
ismear=0,
sigma=1.,
istart=0,
lwave=False,
lcharg=False)
s1 = atoms.get_chemical_symbols()
calc = Vasp(**settings)
atoms.set_calculator(calc)
en1 = atoms.get_potential_energy()
# Test JSON dumping and restarting works
fi = 'json_test.json'
calc.write_json(filename=fi)
assert os.path.isfile(fi)
calc2 = Vasp()
calc2.read_json(fi)
assert not calc2.calculation_required(atoms, ['energy', 'forces'])
en2 = calc2.get_potential_energy()
assert abs(en1 - en2) < 1e-8
os.remove(fi) # Clean up the JSON file
# Check that the symbols remain in order (non-sorted)
s2 = calc.atoms.get_chemical_symbols()
assert s1 == s2
s3 = sorted(s2)
assert s2 != s3
# Check that get_atoms() doesn't reset results
r1 = dict(calc.results) # Force a copy
calc.get_atoms()
r2 = dict(calc.results)
assert r1 == r2
# Make a parameter change to the calculator
calc.set(sigma=0.5)
# Check that we capture a change for float params
assert calc.check_state(atoms) == ['float_params']
assert calc.calculation_required(atoms, ['energy', 'forces'])
en2 = atoms.get_potential_energy()
# The change in sigma should result in a small change in energy
assert (en1 - en2) > 1e-7
# Now we make a change in input_params instead
calc.kpts = 2
# Check that this requires a new calculation
assert calc.check_state(atoms) == ['input_params']
assert calc.calculation_required(atoms, ['energy', 'forces'])
# Clean up
calc.clean()
istart=0,
lwave=False,
lcharg=False)
calc = Vasp(**settings)
atoms.set_calculator(calc)
en1 = atoms.get_potential_energy()
# Make a parameter change to the calculator
calc.set(sigma=0.5)
# Check that we capture a change for float params
assert calc.check_state(atoms) == ['float_params']
assert calc.calculation_required(atoms, ['energy', 'forces'])
en2 = atoms.get_potential_energy()
# The change in sigma should result in a small change in energy
assert (en1 - en2) > 1e-7
# Now we make a change in input_params instead
calc.kpts = 2
# Check that this requires a new calculation
assert calc.check_state(atoms) == ['input_params']
assert calc.calculation_required(atoms, ['energy', 'forces'])
# Clean up
calc.clean()
# 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.set_calculator(calc2)
atoms.get_potential_energy()
# Make sure the two outputfiles are identical
assert filecmp.cmp(os.path.join(calc.directory, file1), file2)
# Test restarting from working directory in test directory
label2 = os.path.join(testdir, file3)
calc2 = Vasp(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
# Clean up
shutil.rmtree(testdir) # Remove dummy directory (non-empty)
os.remove(file2)
