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 setUp(self):
self.freeh = Freeh(modvals={"tstart": "200", "tend": "250"})
self.freehfile = """ ------------------
your wishes are :
------------------
pstart= 0.1000E+00 pend= 0.1000E+00 nump= 1
tstart= 298.1 tend= 298.1 numt= 1
zero point vibrational energy
-----------------------------
zpe= 481.3 kJ/mol
T p ln(qtrans) ln(qrot) ln(qvib) chem.pot. energy entropy
(K) (MPa) (kJ/mol) (kJ/mol) (kJ/mol/K)
298.15 0.1000000 19.81 15.66 15.89 353.99 530.06 0.59886
T P Cv Cp enthalpy
(K) (MPa) (kJ/mol-K) (kJ/mol-K) (kJ/mol)
298.15 0.1000000 0.2849985 0.2933128 532.54
"""
write_file("testfreeh", self.freehfile.split("\n"))
class TestFreeh(unittest.TestCase):
"""Tests the Jobset Class"""
def setUp(self):
self.freeh = Freeh(modvals={"tstart": "200", "tend": "250"})
self.freehfile = """ ------------------
your wishes are :
------------------
pstart= 0.1000E+00 pend= 0.1000E+00 nump= 1
tstart= 298.1 tend= 298.1 numt= 1
zero point vibrational energy
-----------------------------
zpe= 481.3 kJ/mol
T p ln(qtrans) ln(qrot) ln(qvib) chem.pot. energy entropy
(K) (MPa) (kJ/mol) (kJ/mol) (kJ/mol/K)
298.15 0.1000000 19.81 15.66 15.89 353.99 530.06 0.59886
T P Cv Cp enthalpy
(K) (MPa) (kJ/mol-K) (kJ/mol-K) (kJ/mol)
298.15 0.1000000 0.2849985 0.2933128 532.54
"""
write_file("testfreeh", self.freehfile.split("\n"))
def tearDown(self):
os.remove("testfreeh")
os.remove("freeh")
def test_setup_freeh(self):
"""Test setting up freeh"""
self.assertEqual(self.freeh.modvalstring, "tstart=200 tend=250")
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)
def test_start_cosmo(self):
"""Test starting cosmo"""
with self.assertRaises(FreehError) as cm:
self.freeh.run_freeh()
the_exception = cm.exception
self.assertEqual(
the_exception.value,
"Error starting freeh: The command was not found or was not executable: freeh. Check the environment is set up",
)