def test_optimise_grid_point_and_update(tmpdir, ethane_state):
"""
Try and perform a single grid point optimisation.
"""
with tmpdir.as_cwd():
mol = Ligand.from_file(get_data("ethane.sdf"))
tdriver = TorsionDriver(n_workers=1)
qc_spec = QCOptions(program="rdkit", basis=None, method="uff")
local_ops = LocalResource(cores=1, memory=1)
geo_opt = tdriver._build_geometry_optimiser()
# get the job inputs
new_jobs = tdriver._get_new_jobs(td_state=ethane_state)
coords = new_jobs["-60"][0]
result = optimise_grid_point(
geometry_optimiser=geo_opt,
qc_spec=qc_spec,
local_options=local_ops,
molecule=mol,
coordinates=coords,
dihedral=ethane_state["dihedrals"][0],
dihedral_angle=-60,
job_id=0,
)
new_state = tdriver._update_state(
td_state=ethane_state,
result_data=[
result,
],
)
next_jobs = tdriver._get_new_jobs(td_state=new_state)
assert "-75" in next_jobs
assert "-45" in next_jobs
def test_get_new_jobs(ethane_state):
"""
Make sure that for a given initial state we can get the next jobs to be done.
"""
tdriver = TorsionDriver()
new_jobs = tdriver._get_new_jobs(td_state=ethane_state)
assert "-60" in new_jobs
assert new_jobs["-60"][0] == pytest.approx([
-1.44942051524959,
0.015117815022160003,
-0.030235630044320005,
1.44942051524959,
-0.015117815022160003,
0.030235630044320005,
-2.2431058039129903,
-0.18897268777700002,
1.8708296089923,
-2.16562700192442,
1.78768162637042,
-0.82203119182995,
-2.1920831782132,
-1.5325684978714702,
-1.18863820611733,
2.1920831782132,
1.5306787709937002,
1.18863820611733,
2.2431058039129903,
0.18897268777700002,
-1.8708296089923,
2.16562700192442,
-1.78957135324819,
0.82014146495218,
])
def test_tdrive_restarts(capsys, ethane_state, tmpdir):
"""
Make sure that an old torsiondrive is continued when possible from the current state file.
"""
with tmpdir.as_cwd():
ethane_state["grid_spacing"] = [
60,
]
mol = Ligand.from_file(get_data("ethane.sdf"))
tdriver = TorsionDriver(n_workers=1, grid_spacing=60)
qc_spec = QCOptions(program="rdkit", basis=None, method="uff")
local_ops = LocalResource(cores=1, memory=1)
geo_opt = tdriver._build_geometry_optimiser()
# get the job inputs
new_jobs = tdriver._get_new_jobs(td_state=ethane_state)
coords = new_jobs["-60"][0]
result = optimise_grid_point(
geometry_optimiser=geo_opt,
qc_spec=qc_spec,
local_options=local_ops,
molecule=mol,
coordinates=coords,
dihedral=ethane_state["dihedrals"][0],
dihedral_angle=-60,
job_id=0,
)
_ = tdriver._update_state(
td_state=ethane_state,
result_data=[
result,
],
)
# now start a run and make sure it continues
_ = tdriver.run_torsiondrive(
molecule=mol,
dihedral_data=TorsionScan(torsion=ethane_state["dihedrals"][0],
scan_range=(-165, 180)),
qc_spec=qc_spec,
local_options=local_ops,
)
capture = capsys.readouterr()
assert ("Compatible TorsionDrive state found restarting torsiondrive!"
in capture.out)