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