def test_create_torsiondrive_dataset():
"""
Make sure we can correclt make a dataset using the scan enumerator.
"""
factory = TorsiondriveDatasetFactory()
scan_filter = workflow_components.ScanEnumerator()
scan_filter.add_torsion_scan(smarts="[*:1]~[*:2]-[#8:3]-[#1:4]",
scan_rage=(-90, 90),
scan_increment=10)
factory.add_workflow_components(scan_filter)
conformer_generator = workflow_components.StandardConformerGenerator(
max_conformers=1)
factory.add_workflow_components(conformer_generator)
mols = Molecule.from_file(get_data("tautomers_small.smi"),
"smi",
allow_undefined_stereo=True)
dataset = factory.create_dataset(dataset_name="test name",
molecules=mols,
description="Force field test",
tagline="A test dataset",
processors=1)
assert dataset.n_molecules > 0
assert dataset.n_records > 0
for entry in dataset.dataset.values():
assert entry.keywords.dihedral_ranges == [(-90, 90)]
assert entry.keywords.grid_spacing == [10]
def test_torsiondrive_scan_keywords(fractal_compute_server):
"""
Test running torsiondrives with unique keyword settings which overwrite the global grid spacing and scan range.
"""
client = FractalClient(fractal_compute_server)
molecules = Molecule.from_smiles("CO")
factory = TorsiondriveDatasetFactory()
scan_enum = workflow_components.ScanEnumerator()
scan_enum.add_torsion_scan(smarts="[*:1]~[#6:2]-[#8:3]~[*:4]")
factory.add_workflow_components(scan_enum)
factory.clear_qcspecs()
factory.add_qc_spec(method="openff_unconstrained-1.1.0",
basis="smirnoff",
program="openmm",
spec_description="scan range test",
spec_name="openff-1.1.0")
dataset = factory.create_dataset(
dataset_name="Torsiondrive scan keywords",
molecules=molecules,
description="Testing scan keywords which overwrite the global settings",
tagline="Testing scan keywords which overwrite the global settings")
# now set the keywords
keys = list(dataset.dataset.keys())
entry = dataset.dataset[keys[0]]
entry.keywords = {"grid_spacing": [5], "dihedral_ranges": [(-10, 10)]}
# now submit
dataset.submit(client=client)
fractal_compute_server.await_services(max_iter=50)
# make sure of the results are complete
ds = client.get_collection("TorsionDriveDataset", dataset.dataset_name)
# get the entry
record = ds.get_record(ds.df.index[0], "openff-1.1.0")
assert record.keywords.grid_spacing == [5]
assert record.keywords.grid_spacing != dataset.grid_spacing
assert record.keywords.dihedral_ranges == [(-10, 10)]
assert record.keywords.dihedral_ranges != dataset.dihedral_ranges