def test_setup(self): if "VASP_PSP_DIR" not in os.environ: os.environ["VASP_PSP_DIR"] = test_dir os.chdir(os.path.join(test_dir, 'setup_neb')) v = VaspNEBJob("hello", half_kpts=True) v.setup() incar = Incar.from_file("INCAR") count = multiprocessing.cpu_count() if count > 1: self.assertGreater(incar["NPAR"], 1) kpt = Kpoints.from_file("KPOINTS") kpt_pre = Kpoints.from_file("KPOINTS.orig") self.assertEqual(kpt_pre.style.name, "Monkhorst") self.assertEqual(kpt.style.name, "Gamma") shutil.copy("KPOINTS.orig", "KPOINTS") os.remove("INCAR.orig") os.remove("KPOINTS.orig") os.remove("POTCAR.orig") poscars = glob.glob("[0-9][0-9]/POSCAR.orig") for p in poscars: os.remove(p)
def test_setup(self): with cd(os.path.join(test_dir, 'setup_neb')): with ScratchDir('.', copy_from_current_on_enter=True) as d: v = VaspNEBJob("hello", half_kpts=True) v.setup() incar = Incar.from_file("INCAR") count = multiprocessing.cpu_count() if count > 3: self.assertGreater(incar["NPAR"], 1) kpt = Kpoints.from_file("KPOINTS") kpt_pre = Kpoints.from_file("KPOINTS.orig") self.assertEqual(kpt_pre.style.name, "Monkhorst") self.assertEqual(kpt.style.name, "Gamma")