def test_simple_optimization(self):
[mystatus, my_test_dir
] = workflow_setup.generic_submit("simple_optimization.inp")
if mystatus == "Unfinished":
self.assertTrue(False)
return
elif mystatus == "Completed":
recipedir = workflow_setup.get_finished_recipe_dir(my_test_dir)
myfile = MASTFile(os.path.join(recipedir, "SUMMARY.txt"))
okays = 0
for myline in myfile.data:
if "defect_int1_stat" in myline:
myenergy = myline.split()[-1]
self.assertEquals(myenergy, "-13.953")
okays = okays + 1
if "defect_vac1_stat" in myline:
myenergy = myline.split()[-1]
self.assertEquals(myenergy, "-10.623")
okays = okays + 1
if "defect_sub1_stat" in myline:
myenergy = myline.split()[-1]
self.assertEquals(myenergy, "-20.145")
okays = okays + 1
self.assertEquals(okays, 3)
return
else:
self.assertTrue(False)
return
def test_simple_optimization(self):
[mystatus, my_test_dir]=workflow_setup.generic_submit("simple_optimization.inp")
if mystatus == "Unfinished":
self.assertTrue(False)
return
elif mystatus == "Completed":
recipedir = workflow_setup.get_finished_recipe_dir(my_test_dir)
myfile=MASTFile(os.path.join(recipedir,"SUMMARY.txt"))
okays=0
for myline in myfile.data:
if "defect_int1_stat" in myline:
myenergy=myline.split()[-1]
self.assertEquals(myenergy, "-13.953")
okays=okays+1
if "defect_vac1_stat" in myline:
myenergy=myline.split()[-1]
self.assertEquals(myenergy, "-10.623")
okays=okays+1
if "defect_sub1_stat" in myline:
myenergy=myline.split()[-1]
self.assertEquals(myenergy, "-20.145")
okays=okays+1
self.assertEquals(okays, 3)
return
else:
self.assertTrue(False)
return
def test_neb_with_phonons(self):
[mystatus, my_test_dir]=workflow_setup.generic_submit("neb_with_phonons.inp")
if mystatus == "Unfinished":
self.assertTrue(False)
return
elif mystatus == "Completed":
recipedir = workflow_setup.get_finished_recipe_dir(my_test_dir)
myfile=MASTFile(os.path.join(recipedir,"diffcoeff_utility","Diffusivity.txt"))
okays=0
for myline in myfile.data:
if myline[0:3] == "1.0":
self.assertEquals(myline.split()[1].strip(), "6.198170E-07")
okays=okays+1
self.assertEquals(okays, 1)
return
else:
self.assertTrue(False)
return
def test_neb_with_phonons(self):
[mystatus,
my_test_dir] = workflow_setup.generic_submit("neb_with_phonons.inp")
if mystatus == "Unfinished":
self.assertTrue(False)
return
elif mystatus == "Completed":
recipedir = workflow_setup.get_finished_recipe_dir(my_test_dir)
myfile = MASTFile(
os.path.join(recipedir, "diffcoeff_utility",
"Diffusivity.txt"))
okays = 0
for myline in myfile.data:
if myline[0:3] == "1.0":
self.assertEquals(myline.split()[1].strip(),
"6.198170E-07")
okays = okays + 1
self.assertEquals(okays, 1)
return
else:
self.assertTrue(False)
return
