def test_snowflakehandler_log():
with FractalSnowflakeHandler() as server:
proc = server._qcfractal_proc
assert "No SSL files passed in" in server.show_log(show=False, nlines=100)
assert "0 task" not in server.show_log(show=False, nlines=100)
assert proc.poll() is not None
def test_snowflakehandler_restart():
with FractalSnowflakeHandler() as server:
server.client()
proc1 = server._qcfractal_proc
server.restart()
server.client()
proc2 = server._qcfractal_proc
assert proc1 != proc2
assert proc1.poll() is not None
assert proc2.poll() is not None
def test_snowflake_service():
with FractalSnowflakeHandler() as server:
client = server.client()
hooh = ptl.data.get_molecule("hooh.json")
# Geometric options
tdinput = {
"initial_molecule": [hooh],
"keywords": {
"dihedrals": [[0, 1, 2, 3]],
"grid_spacing": [90]
},
"optimization_spec": {
"program": "geometric",
"keywords": {
"coordsys": "tric"
}
},
"qc_spec": {
"driver": "gradient",
"method": "UFF",
"basis": None,
"keywords": None,
"program": "rdkit"
},
}
ret = client.add_service([tdinput])
def geometric_await():
td = client.query_procedures(id=ret.ids)[0]
return td.status == "COMPLETE"
assert await_true(60, geometric_await,
period=2), client.query_procedures(id=ret.ids)[0]