def do_freeh(job):
"""
Does freeh analysis on job if requested
"""
if job.freqopt == 'numforce':
newdir = os.path.join(job.indir, 'numforce')
else:
newdir = job.indir
os.chdir(newdir)
freeh = Freeh()
logging.debug('doing freeh')
try:
freeh.run_freeh()
except Exception as e:
logging.warn('freeh failed with exception {}'.format(e))
else:
logging.debug('freeh completed')
job.params, job.data = proc_freeh()
os.chdir(TOPDIR)
if job.params:
write_freeh(job)
logging.debug('freeh written')
def test_freeh_proc(self):
"""Test the freehfile processing"""
resultparams = {
"pstart": "0.1000E+00",
"pend": "0.1000E+00",
"nump": "1",
"tstart": "298.1",
"tend": "298.1",
"numt": "1",
}
resultdata = {
"zpe": "481.3",
"t": ["298.15"],
"p": ["0.1000000"],
"qtrans": ["19.81"],
"qrot": ["15.66"],
"qvib": ["15.89"],
"pot": ["353.99"],
"eng": ["530.06"],
"entr": ["0.59886"],
"cv": ["0.2849985"],
"cp": ["0.2933128"],
"enth": ["532.54"],
}
funcparams, funcdata = proc_freeh("testfreeh")
self.assertEqual(funcparams, resultparams)
self.assertEqual(funcdata, resultdata)