def test_chargemol_template(tmpdir, version):
"""
Make sure we can correctly render a chargemol template job.
"""
with tmpdir.as_cwd():
mol = Ligand.from_file(get_data("water.pdb"))
OpenFF().parametrise_molecule(molecule=mol)
charge_method = DDECCharges(
apply_symmetry=True,
basis="sto-3g",
method="hf",
cores=1,
memory=1,
ddec_version=version,
)
# fake the chargemol dir
os.environ["CHARGEMOL_DIR"] = "test"
# now render the template
charge_method._build_chargemol_input(density_file_name="test.wfx",
molecule=mol)
with open("job_control.txt") as job_file:
job_data = job_file.readlines()
assert f"DDEC{version}\n" in job_data
assert "test.wfx\n" in job_data
assert "test/atomic_densities/\n" in job_data
assert f"{mol.charge}\n" in job_data
def test_chargemol_template(tmpdir, version, water):
"""
Make sure we can correctly render a chargemol template job.
"""
with tmpdir.as_cwd():
OpenFF().run(molecule=water)
charge_method = DDECCharges(ddec_version=version, )
# now render the template
charge_method._build_chargemol_input(density_file_name="test.wfx",
molecule=water)
with open("job_control.txt") as job_file:
job_data = job_file.readlines()
assert f"DDEC{version}\n" in job_data
assert "test.wfx\n" in job_data
assert f"{water.charge}\n" in job_data