def test_postprocess(self): with cd(os.path.join(test_dir, "postprocess")): with ScratchDir(".", copy_from_current_on_enter=True): shutil.copy("INCAR", "INCAR.backup") v = VaspJob("hello", final=False, suffix=".test", copy_magmom=True) v.postprocess() incar = Incar.from_file("INCAR") incar_prev = Incar.from_file("INCAR.test") for f in [ "INCAR", "KPOINTS", "CONTCAR", "OSZICAR", "OUTCAR", "POSCAR", "vasprun.xml", ]: self.assertTrue(os.path.isfile(f"{f}.test")) os.remove(f"{f}.test") shutil.move("INCAR.backup", "INCAR") self.assertAlmostEqual(incar["MAGMOM"], [3.007, 1.397, -0.189, -0.189]) self.assertAlmostEqual(incar_prev["MAGMOM"], [5, -5, 0.6, 0.6])
def test_continue(self): # Test the continuation functionality with cd(os.path.join(test_dir, 'postprocess')): # Test default functionality with ScratchDir('.', copy_from_current_on_enter=True) as d: v = VaspJob("hello", auto_continue=True) v.setup() self.assertTrue(os.path.exists("continue.json"), "continue.json not created") v.setup() self.assertEqual(Poscar.from_file("CONTCAR").structure, Poscar.from_file("POSCAR").structure) self.assertEqual(Incar.from_file('INCAR')['ISTART'], 1) v.postprocess() self.assertFalse(os.path.exists("continue.json"), "continue.json not deleted after postprocessing") # Test explicit action functionality with ScratchDir('.', copy_from_current_on_enter=True) as d: v = VaspJob("hello", auto_continue=[{"dict": "INCAR", "action": {"_set": {"ISTART": 1}}}]) v.setup() v.setup() self.assertNotEqual(Poscar.from_file("CONTCAR").structure, Poscar.from_file("POSCAR").structure) self.assertEqual(Incar.from_file('INCAR')['ISTART'], 1) v.postprocess()
def test_postprocess(self): os.chdir(os.path.join(test_dir, 'postprocess')) shutil.copy('INCAR', 'INCAR.backup') v = VaspJob("hello", final=False, suffix=".test", copy_magmom=True) v.postprocess() incar = Incar.from_file("INCAR") incar_prev = Incar.from_file("INCAR.test") for f in ['INCAR', 'KPOINTS', 'CONTCAR', 'OSZICAR', 'OUTCAR', 'POSCAR', 'vasprun.xml']: self.assertTrue(os.path.isfile('{}.test'.format(f))) os.remove('{}.test'.format(f)) shutil.move('INCAR.backup', 'INCAR') self.assertAlmostEqual(incar['MAGMOM'], [3.007, 1.397, -0.189, -0.189]) self.assertAlmostEqual(incar_prev["MAGMOM"], [5, -5, 0.6, 0.6])
def test_postprocess(self): with cd(os.path.join(test_dir, 'postprocess')): with ScratchDir('.', copy_from_current_on_enter=True) as d: shutil.copy('INCAR', 'INCAR.backup') v = VaspJob("hello", final=False, suffix=".test", copy_magmom=True) v.postprocess() incar = Incar.from_file("INCAR") incar_prev = Incar.from_file("INCAR.test") for f in ['INCAR', 'KPOINTS', 'CONTCAR', 'OSZICAR', 'OUTCAR', 'POSCAR', 'vasprun.xml']: self.assertTrue(os.path.isfile('{}.test'.format(f))) os.remove('{}.test'.format(f)) shutil.move('INCAR.backup', 'INCAR') self.assertAlmostEqual(incar['MAGMOM'], [3.007, 1.397, -0.189, -0.189]) self.assertAlmostEqual(incar_prev["MAGMOM"], [5, -5, 0.6, 0.6])