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import pytest
from ase.atoms import Atoms
@pytest.mark.calculator_lite()
@pytest.mark.calculator('lammpsrun')
def test_no_data_file_wrap(factory):
"""
If 'create_atoms' hasn't been given the appropriate 'remap yes' option,
atoms falling outside of a periodic cell are not actually created. The
lammpsrun calculator will then look at the thermo output and determine a
discrepancy the number of atoms reported compared to the length of the
ASE Atoms object and raise a RuntimeError. This problem can only
possibly arise when the 'no_data_file' option for the calculator is set
to True. Furthermore, note that if atoms fall outside of the box along
non-periodic dimensions, create_atoms is going to refuse to create them
no matter what, so you simply can't use the 'no_data_file' option if you
want to allow for that scenario.
"""
# Make a periodic box and put one atom outside of it
pos = [[0.0, 0.0, 0.0], [-2.0, 0.0, 0.0]]
atoms = Atoms(symbols=["Ar"] * 2, positions=pos, cell=[10.0, 10.0, 10.0],
pbc=True)
# Set parameters for calculator
params = {}
params["pair_style"] = "lj/cut 8.0"
params["pair_coeff"] = ["1 1 0.0108102 3.345"]
# Don't write a data file string. This will force
# ase.calculators.lammps.inputwriter.write_lammps_in to write a bunch of
# 'create_atoms' commands into the LAMMPS input file
params["no_data_file"] = True
with factory.calc(specorder=["Ar"], **params) as calc:
atoms.calc = calc
atoms.get_potential_energy()
# assert something?
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