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# test reading and writing a file descriptor using its name
import pytest
import ase.io
from ase.build import bulk
from ase.calculators.calculator import compare_atoms
@pytest.fixture
def at():
return bulk('Si')
def test_write_to_obj_name(at):
# compare writing to a file with a particular extension and writing to
# a file object that has same extension
ase.io.write('direct_to_file.xyz', at)
with open('to_file_obj.xyz','w') as fout:
ase.io.write(fout, at)
with open('direct_to_file.xyz') as f1, open('to_file_obj.xyz') as f2:
for l1, l2 in zip(f1, f2):
assert l1 == l2
# compare reading from a file with a particular extension and reading from
# a file object that has same extension
at1 = ase.io.read('direct_to_file.xyz')
with open('to_file_obj.xyz') as fin:
at2 = ase.io.read(fin)
print('compare',compare_atoms(at1, at2, 1.0e-10))
assert len(compare_atoms(at1, at2)) == 0
# compare reading from a file with a particular extension and reading from
# a file object that has same extension
at1 = ase.io.iread('direct_to_file.xyz')
with open('to_file_obj.xyz') as fin:
at2 = ase.io.iread(fin)
for a1, a2 in zip(at1, at2):
assert len(compare_atoms(a1, a2)) == 0
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