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# fmt: off
import os
import pytest
from ase import Atoms
from ase.io.bundletrajectory import (
BundleTrajectory,
read_bundletrajectory,
write_bundletrajectory,
)
@pytest.fixture
def atoms():
return Atoms("H2", positions=[[0, 0, 0], [0, 0, 0.74]])
@pytest.fixture
def bundle_file(tmp_path):
return os.path.join(tmp_path, "test.bundle")
def test_write_read(atoms, bundle_file):
# Write atoms to BundleTrajectory
traj = BundleTrajectory(bundle_file, "w", atoms=atoms)
traj.write(atoms)
traj.close()
# Read atoms from BundleTrajectory
traj = BundleTrajectory(bundle_file, "r")
read_atoms = traj[0]
traj.close()
assert atoms == read_atoms
def test_append(atoms, bundle_file):
# Write atoms to BundleTrajectory
traj = BundleTrajectory(bundle_file, "w", atoms=atoms)
traj.write(atoms)
traj.close()
# Append atoms to BundleTrajectory
traj = BundleTrajectory(bundle_file, "a", atoms=atoms)
traj.write(atoms)
traj.close()
# Read atoms from BundleTrajectory
traj = BundleTrajectory(bundle_file, "r")
assert len(traj) == 2
read_atoms1 = traj[0]
read_atoms2 = traj[1]
traj.close()
assert atoms == read_atoms1
assert atoms == read_atoms2
def test_append_to_empty_bundle(atoms, bundle_file):
# Create an empty BundleTrajectory
traj = BundleTrajectory(bundle_file, "w")
traj.close()
# Append atoms to the empty BundleTrajectory
traj = BundleTrajectory(bundle_file, "a", atoms=atoms)
traj.write(atoms)
traj.close()
# Read atoms from BundleTrajectory
traj = BundleTrajectory(bundle_file, "r")
assert len(traj) == 1
read_atoms = traj[0]
traj.close()
assert atoms == read_atoms
def test_append_to_nonexistent_bundle(atoms, bundle_file):
# Append atoms to the nonexistent BundleTrajectory
traj = BundleTrajectory(bundle_file, "a", atoms=atoms)
traj.write(atoms)
traj.close()
# Read atoms from BundleTrajectory
traj = BundleTrajectory(bundle_file, "r")
assert len(traj) == 1
read_atoms = traj[0]
traj.close()
assert atoms == read_atoms
def test_read_write_functions(atoms, bundle_file):
# Write atoms using write_bundletrajectory
write_bundletrajectory(bundle_file, atoms)
# Read atoms using read_bundletrajectory
read_atoms = next(read_bundletrajectory(bundle_file))
assert atoms == read_atoms
def test_metadata(atoms, bundle_file):
# Create a BundleTrajectory and write metadata
traj = BundleTrajectory(bundle_file, "w")
traj.write(atoms)
traj.close()
# Read metadata
traj = BundleTrajectory(bundle_file, "r")
metadata = traj.metadata
traj.close()
assert "format" in metadata
assert metadata["format"] == "BundleTrajectory"
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