GaussianJob
A class that writes Gaussian .gjf files given a system and config/template options
job_template_dir: str
Job: Job
Config: Config
System: System
__init__(self, name, *args, description=None, system=None, job=None, config=None, template='TemplateTerse.gjf', footer=None, file=None):
format(self):
Formats the job string
:returns:_
write(self, file=None):
Writes the job to a file
file:Any:returns:_
start(self, *cmd, binary='g09', **kwargs):
Starts a Gaussian job
cmd:Anybinary:Anykwargs:Any:returns:_s t a r t e d
p r o c e s s
run(self, *args, **kwargs):
__str__(self):
Examples
from McUtils.GaussianInterface import GaussianJob
job = GaussianJob(
"water scan",
description="Simple water scan",
config= GaussianJob.Config(
NProc = 4,
Mem = '1000MB'
),
job= GaussianJob.Job(
'Scan'
),
system = GaussianJob.System(
charge=0,
molecule=[
["O", "H", "H"],
[
[0, 0, 0],
[.987, 0, 0],
[0, .987, 0]
]
],
vars=[
GaussianJob.System.Variable("y1", 0., 10., .1),
GaussianJob.System.Constant("x1", 10)
]
)
)
# print(job.write(), file=sys.stderr)
self.assertIsInstance(job.format(), str)