def test_gaussian_td_settings(tmpdir, water, use_tda, theory):
"""
Test for the correct parsing of any td_settings included in the qcoptions schema.
"""
with tmpdir.as_cwd():
task = qcel.models.AtomicInput(
molecule=water.to_qcschema(),
driver="energy",
model={
"method": "cam-b3lyp",
"basis": "6-31G*"
},
keywords={
"tdscf_states": 10,
"tdscf_tda": use_tda
},
)
gaussian_harness = GaussianHarness()
config = qcng.config.get_config(task_config={"ncores": 1, "memory": 1})
job_inputs = gaussian_harness.build_input(task, config)
job_script = job_inputs["infiles"]["gaussian.com"]
if use_tda:
theory = "TDA"
else:
theory = "TD"
assert job_script.find(f"{theory}=(nstates=10)") != -1
def test_gaussian_nbo_input_file(tmpdir, water):
"""Make sure we can build a file which will run a nbo calculation when complete."""
with tmpdir.as_cwd():
# now make an atomic input for the harness
task = qcel.models.AtomicInput(
molecule=water.to_qcschema(),
driver="energy",
model={
"method": "b3lyp-d3bj",
"basis": "6-311G"
},
keywords={"scf_properties": ["wiberg_lowdin_indices"]},
)
# we need the harness as this will render the template
gaussian_harness = GaussianHarness()
config = qcng.config.get_config(task_config={"ncores": 1, "memory": 1})
job_inputs = gaussian_harness.build_input(task, config)
# make sure the job file matches or expected reference
with open(get_data("gaussian_nbo_example.com")) as g_out:
assert g_out.read() == job_inputs["infiles"]["gaussian.com"]
def test_build_input(tmpdir, driver, result, acetone):
"""
Build a gaussian input file for the given input model.
"""
with tmpdir.as_cwd():
# build the atomic model
qc_spec = qcel.models.common_models.Model(method="pbe", basis="6-31G")
# build a job for s specific driver
qc_task = qcel.models.AtomicInput(molecule=acetone.to_qcschema(),
driver=driver,
model=qc_spec)
g = GaussianHarness()
local_options = qcng.config.TaskConfig(ncores=10,
memory=10,
nnodes=1,
retries=1)
input_data = g.build_input(input_model=qc_task, config=local_options)
file_input = input_data["infiles"]["gaussian.com"]
# now make sure the driver conversion is in the file input
assert result in file_input
# make sure we can write the file with no issues
with open("gaussian.com", "w") as com:
com.write(file_input)