def test__branch__create():
""" test fs.branch.create
"""
fs_root_pth = tempfile.mkdtemp()
with fs.enter(fs_root_pth):
mult = C8H13O_MULT
for ich in C8H13O_ICHS:
sgms = fslib.species.branch_segments(ich, mult)
fs.branch.create(sgms)
fs.branch.validate(sgms)
def test__species__inchi():
""" test `automech species inchi`
"""
subprocess.check_call([AUTOMECH_CMD, 'species', 'inchi', '-h'])
tmp_dir = tempfile.mkdtemp()
print(tmp_dir)
with fs.enter(tmp_dir):
smi_csv = os.path.join(HEPTANE_PATH, 'species_smiles.csv')
subprocess.check_call(
[AUTOMECH_CMD, 'species', 'inchi', 'smiles', smi_csv, '-p'])
def test__chemkin__parse():
""" test `automech chemkin parse`
"""
subprocess.check_call([AUTOMECH_CMD, 'chemkin', 'parse', '-h'])
tmp_dir = tempfile.mkdtemp()
print(tmp_dir)
with fs.enter(tmp_dir):
mech_txt = os.path.join(HEPTANE_PATH, 'mechanism.txt')
ther_txt = os.path.join(HEPTANE_PATH, 'thermo_data.txt')
subprocess.check_call(
[AUTOMECH_CMD, 'chemkin', 'parse', mech_txt, ther_txt, '-p'])