def test_read_one_e01(snap):
import asyncio
from collections import namedtuple # Use dataclass in Python 3.7
loop = asyncio.get_event_loop()
semaphore = asyncio.Semaphore(CONCUR_TASKS)
Min, Cycle, Frame = 'v38abs', snap.Cycle, snap.Frame
log, variables, atoms = snap.log, snap.variables, snap.atoms
mode = 'predict'
verbose = True
snapshot = loop.run_until_complete(read_one(
Min, Cycle, Frame, variables, mode, semaphore, verbose))
assert snapshot == False
def test_read_one_e05(snap):
# cro-opt-13-150-mndo.out does not exist
import asyncio
from collections import namedtuple # Use dataclass in Python 3.7
loop = asyncio.get_event_loop()
semaphore = asyncio.Semaphore(CONCUR_TASKS)
Min, Cycle, Frame = snap.Min, snap.Cycle, 150
log, variables, atoms = snap.log, snap.variables, snap.atoms
mode = 'predict'
verbose = True
with pytest.raises(ValueError):
snapshot = loop.run_until_complete(read_one(
Min, Cycle, Frame, variables, mode, semaphore, verbose))
def test_read_one_e03(snap):
# om2-opt-13-200-opt.c does not exist
import asyncio
from collections import namedtuple # Use dataclass in Python 3.7
loop = asyncio.get_event_loop()
semaphore = asyncio.Semaphore(CONCUR_TASKS)
Min, Cycle, Frame = snap.Min, snap.Cycle, 200
log, variables, atoms = snap.log, snap.variables, snap.atoms
mode = 'model'
verbose = True
snapshot = loop.run_until_complete(read_one(
Min, Cycle, Frame, variables, mode, semaphore, verbose))
assert snapshot == False
def snap_predict(snap):
import asyncio
from collections import namedtuple # Use dataclass in Python 3.7
loop = asyncio.get_event_loop()
semaphore = asyncio.Semaphore(CONCUR_TASKS)
Min, Cycle, Frame = snap.Min, snap.Cycle, snap.Frame
log, variables, atoms = snap.log, snap.variables, snap.atoms
mode = 'predict'
verbose = True
snapshot = loop.run_until_complete(read_one(
Min, Cycle, Frame, variables, mode, semaphore, verbose))
Snap = namedtuple('snap', 'log variables atoms shot')
return Snap(log, variables, atoms, shot=snapshot)
def snap():
import asyncio
from collections import namedtuple # Use dataclass in Python 3.7
Min = 'v38s'
Cycle = 13
Frame = 50
opt = 'cro-opt'
i = str(Cycle) + '-' + str(Frame)
pth = 'snapshots-' + str(Min)
log = pth + '/' + opt + '-' + i + '.log'
optc = pth + '/' + opt + '-' + i + '-opt.c'
na, atoms, _ = read_c(optc)
variables = define_variables()
loop = asyncio.get_event_loop()
semaphore = asyncio.Semaphore(CONCUR_TASKS)
verbose = True
mode = 'analyse'
snapshot = loop.run_until_complete(read_one(
Min, Cycle, Frame, variables, mode, semaphore, verbose))
Snap = namedtuple('snap', 'log variables atoms shot Min Cycle Frame')
return Snap(log, variables, atoms, snapshot, Min, Cycle, Frame)