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# fmt: off
"""
Create an atoms object and write it to a lammps data file
"""
from io import StringIO
import ase.io
from .comparison import compare_with_pytest_approx
from .parse_lammps_data_file import lammpsdata_file_extracted_sections
# Relative tolerance for comparing floats with pytest.approx
REL_TOL = 1e-2
def test_lammpsdata_write(atoms):
# Write atoms object to lammpsdata file-like object
lammpsdata_buf = StringIO()
ase.io.write(
lammpsdata_buf, atoms, format='lammps-data',
atom_style='full', masses=True, velocities=True)
# Now read the output back, parse it, and compare to the original atoms
# object attributes
written_values = lammpsdata_file_extracted_sections(lammpsdata_buf)
# Check cell was written correctly
cell_written = written_values['cell']
cell_expected = atoms.get_cell()
compare_with_pytest_approx(cell_written, cell_expected, REL_TOL)
# Check masses were written correctly
masses_written = [written_values['mass']] * \
len(written_values['positions'])
masses_expected = atoms.get_masses()
compare_with_pytest_approx(masses_written, masses_expected, REL_TOL)
# Check that positions were written correctly
positions_written = written_values['positions']
positions_expected = atoms.get_positions(wrap=True)
compare_with_pytest_approx(positions_written, positions_expected, REL_TOL)
# Check velocities were read in correctly
velocities_written = written_values['velocities']
velocities_expected = atoms.get_velocities()
compare_with_pytest_approx(velocities_written, velocities_expected, REL_TOL)
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