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import os
import pytest
calc = pytest.mark.calculator
@calc('vasp')
def test_vasp_check_state(factory, atoms_2co):
"""
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
"""
atoms = atoms_2co # aliasing
# 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 = factory.calc(**settings)
atoms.calc = 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 = factory.calc()
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()
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