def test_xenon_42_multi():
A = add(1, 1)
B = sub(3, A)
multiples = [mul(add(i, B), A) for i in range(6)]
C = schedule(sum)(gather_all(multiples))
machine = Machine(
scheduler_adaptor='slurm',
location='ssh://fs0.das5.cs.vu.nl/home/jhidding',
credential=xenon.CertificateCredential(
username='******', certfile='/home/johannes/.ssh/id_rsa'),
jobs_properties={
'xenon.adaptors.schedulers.ssh.strictHostKeyChecking': 'false'
})
worker_config = XenonJobConfig(
prefix=Path('/home/jhidding/.local/share/workon/mcfly'),
working_dir='/home/jhidding/',
time_out=1000000000000,
verbose=False) # , options=['-C', 'TitanX', '--gres=gpu:1'])
result = run_xenon(C,
machine=machine,
worker_config=worker_config,
n_processes=2)
print("The answer is:", result)
def run(wf):
xenon_config = XenonConfig(
jobs_scheme='local'
)
job_config = RemoteJobConfig(
registry=registry,
time_out=1000
)
with XenonKeeper() as Xe, NCDisplay() as display:
result = run_xenon(
wf, Xe, "cache.json", 2, xenon_config, job_config,
display=display, deref=True)
return result
def test_xenon_42_multi(xenon_server):
A = add(1, 1)
B = sub(3, A)
multiples = [mul(add(i, B), A) for i in range(6)]
C = schedule(sum)(gather_all(multiples))
machine = Machine()
worker_config = XenonJobConfig(queue_name='multi', verbose=True)
result = run_xenon(C,
machine=machine,
worker_config=worker_config,
n_processes=2)
assert (result == 42)
def test_xenon_42():
A = log_add(1, 1)
B = sub(3, A)
multiples = [mul(log_add(i, B), A) for i in range(6)]
C = accumulate(noodles.gather(*multiples))
xenon_config = XenonConfig(jobs_scheme='local')
job_config = RemoteJobConfig(registry=serial.base, time_out=1000)
with XenonKeeper() as Xe, NCDisplay() as display:
result = run_xenon(C,
Xe,
"cache.json",
2,
xenon_config,
job_config,
display=display)
assert (result == 42)
def test_xenon_42():
A = log_add(1, 1)
B = sub(3, A)
multiples = [mul(log_add(i, B), A) for i in range(6)]
C = accumulate(noodles.gather(*multiples))
xenon_config = XenonConfig(
jobs_scheme='local'
)
job_config = RemoteJobConfig(
registry=serial.base,
time_out=1000
)
with XenonKeeper() as Xe, NCDisplay() as display:
result = run_xenon(
C, Xe, "cache.json", 2, xenon_config, job_config,
display=display)
assert(result == 42)
apprTS = select_max(lt, "energy")
# Run the TS optimization, using the default TS template
workflow = adf(templates.ts.overlay(settings), apprTS.molecule)
from noodles.run.xenon import (XenonKeeper, XenonConfig, RemoteJobConfig,
run_xenon)
with XenonKeeper() as Xe:
xenon_config = XenonConfig(jobs_scheme='slurm', location=None)
job_config = RemoteJobConfig(
registry=registry,
prefix='/home/jhidding/venv',
# the working_dir should exist and contain a file called worker.sh
working_dir='/home/jhidding/qm-test',
init=init,
finish=finish,
time_out=1)
ts = run_xenon(Xe, 1, xenon_config, job_config, workflow)
# Retrieve the molecular coordinates
mol = ts.molecule
r1 = mol.atoms[0].coords
r2 = mol.atoms[4].coords
print("TS Bond distance:", bond_distance(r1, r2))
print("TS Energy:", ts.energy)