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"""Tests for cif2cell."""
from pathlib import Path
import subprocess
import platform
import os
import pytest
TEST_DIR = Path(__file__).resolve().parent
CIFS_DIR = TEST_DIR.parent / 'cifs'
CIF_FILES = CIFS_DIR.glob('*.cif')
CIF2CELL_SCRIPT = TEST_DIR.parent / 'binaries' / 'cif2cell'
def run_cif2cell(args):
if platform.system() == 'Windows':
# windows does not understand the shebang
cmd = ["python.exe", CIF2CELL_SCRIPT] + args
else:
cmd = [ CIF2CELL_SCRIPT ] + args
try:
# Setting the PYTHONIOENCODING was necessary for windows runners on GitHub action
result = subprocess.check_output(
cmd,
stderr=subprocess.STDOUT,
env=dict(os.environ, PYTHONIOENCODING='utf8'),
encoding='utf8')
return result
except subprocess.CalledProcessError as exc:
raise EnvironmentError(result) from exc
@pytest.mark.parametrize("cif_file", CIF_FILES)
def test_parse(cif_file):
"""Test running cif2cell on each CIF file in /cifs."""
result = run_cif2cell([cif_file])
assert not "***Warning: Space group operation check failed" in result
assert not "Error" in result
def test_vasp():
"""Test VASP output."""
cif_file = CIFS_DIR / "SiC.cif"
result = run_cif2cell(["-p", "vasp", "-f", cif_file])
assert not "***Warning: Space group operation check failed" in result
assert not "Error" in result
assert Path("POSCAR").exists()
def test_castep():
"""Test CASTEP output."""
cif_file = CIFS_DIR / "SiC.cif"
result = run_cif2cell(["-p", "castep", "-f", cif_file])
assert not "***Warning: Space group operation check failed" in result
assert not "Error" in result
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