def create_engine(enginename, inputfile=None, work_queue_port=None, native_opt=False, extra_constraints=None):
"""
Function to create a QM Engine object with work_queue and geomeTRIC setup.
This is intentionally left outside of DihedralScanner class, because multiple DihedralScanner could share the same engine
"""
engine_dict = {'psi4': EnginePsi4, 'qchem': EngineQChem, 'terachem':EngineTerachem, 'openmm': EngineOpenMM, "gaussian": EngineGaussian}
# initialize a work_queue
if work_queue_port is not None:
from torsiondrive.wq_tools import WorkQueue
work_queue = WorkQueue(work_queue_port)
else:
work_queue = None
# Check the engine, if OpenMM we can not use a native_opt
if enginename == 'openmm':
assert native_opt is False, "OpenMM engine does not support native optimizer"
if enginename == "gaussian":
if shutil.which("g16") is not None:
gaussian_exe = "g16"
elif shutil.which("g09") is not None:
gaussian_exe = "g09"
else:
raise RuntimeError("Neither of g16 or g09 is found, please check your environment.")
engine = EngineGaussian(input_file=inputfile, work_queue=work_queue, native_opt=native_opt, extra_constraints=extra_constraints, exe=gaussian_exe)
else:
engine = engine_dict[enginename](inputfile, work_queue, native_opt=native_opt, extra_constraints=extra_constraints)
return engine
def create_engine(enginename,
inputfile=None,
work_queue_port=None,
native_opt=False,
extra_constraints=None):
"""
Function to create a QM Engine object with work_queue and geomeTRIC setup.
This is intentionally left outside of DihedralScanner class, because multiple DihedralScanner could share the same engine
"""
engine_dict = {
'psi4': EnginePsi4,
'qchem': EngineQChem,
'terachem': EngineTerachem,
'openmm': EngineOpenMM
}
# initialize a work_queue
if work_queue_port is not None:
from torsiondrive.wq_tools import WorkQueue
work_queue = WorkQueue(work_queue_port)
else:
work_queue = None
# Check the engine, if OpenMM we can not use a native_opt
if enginename == 'openmm':
assert native_opt is False, "OpenMM engine does not support native optimizer"
engine = engine_dict[enginename](inputfile,
work_queue,
native_opt=native_opt,
extra_constraints=extra_constraints)
return engine
def test_work_queue():
from torsiondrive.wq_tools import WorkQueue
wq = WorkQueue(56789)
wq.submit('echo test > test.txt', [], ['test.txt'])
assert wq.get_queue_status() == (0,0,0,1)
# submit a worker
p = subprocess.Popen("$HOME/opt/cctools/bin/work_queue_worker localhost 56789 -t 1", shell=True, stderr=subprocess.DEVNULL)
for _ in range(10):
path = wq.check_finished_task_path()
if path is not None:
assert path == os.getcwd()
break
wq.print_queue_status()
p.terminate()
assert os.path.isfile('test.txt')
assert open('test.txt').read().strip() == 'test'
os.unlink('test.txt')