def test_vasp2_wdir(): """ Run tests to ensure that the VASP txt and label arguments function correctly, i.e. correctly sets the working directories and works in that directory. This is conditional on the existence of the ASE_VASP_COMMAND, VASP_COMMAND or VASP_SCRIPT environment variables """ import filecmp import os from ase.test.vasp import installed2 as installed from ase import Atoms from ase.calculators.vasp import Vasp2 as Vasp assert installed() def compare_paths(path1, path2): assert os.path.abspath(path1) == os.path.abspath(path2) # Test setup system, borrowed from vasp_co.py d = 1.14 atoms = Atoms('CO', positions=[(0, 0, 0), (0, 0, d)], pbc=True) atoms.center(vacuum=5.) file1 = '_vasp_dummy_str.out' file2 = '_vasp_dummy_io.out' file3 = '_vasp_dummy_2.out' testdir = '_dummy_txt_testdir' label = os.path.join(testdir, 'vasp') # Test settings = dict(label=label, xc='PBE', prec='Low', algo='Fast', ismear=0, sigma=1., istart=0, lwave=False, lcharg=False) # Make 2 copies of the calculator object calc = Vasp(**settings) calc2 = Vasp(**settings) # Check the calculator path is the expected path compare_paths(calc.directory, testdir) calc.set_txt(file1) atoms.set_calculator(calc) en1 = atoms.get_potential_energy() # Check that the output files are in the correct directory for fi in ['OUTCAR', 'CONTCAR', 'vasprun.xml']: fi = os.path.join(testdir, fi) assert os.path.isfile(fi) # We open file2 in our current directory, so we don't want it to write # in the label directory with open(file2, 'w') as f: calc2.set_txt(f) atoms.set_calculator(calc2) atoms.get_potential_energy() # Make sure the two outputfiles are identical assert filecmp.cmp(os.path.join(calc.directory, file1), file2) # Test restarting from working directory in test directory label2 = os.path.join(testdir, file3) calc2 = Vasp(restart=label, label=label2) # Check the calculator path is the expected path compare_paths(calc2.directory, testdir) assert not calc2.calculation_required(calc2.atoms, ['energy', 'forces']) en2 = calc2.get_potential_energy() # Check that the restarted calculation didn't run, i.e. write to output file assert not os.path.isfile(os.path.join(calc.directory, file3)) # Check that we loaded energy correctly assert en1 == en2
prec='Low', algo='Fast', ismear=0, sigma=1., istart=0, lwave=False, lcharg=False) # Make 2 copies of the calculator object calc = Vasp(**settings) calc2 = Vasp(**settings) # Check the calculator path is the expected path compare_paths(calc.directory, testdir) calc.set_txt(file1) atoms.set_calculator(calc) en1 = atoms.get_potential_energy() # Check that the output files are in the correct directory for fi in ['OUTCAR', 'CONTCAR', 'vasprun.xml']: fi = os.path.join(testdir, fi) assert os.path.isfile(fi) # We open file2 in our current directory, so we don't want it to write # in the label directory with open(file2, 'w') as f: calc2.set_txt(f) atoms.set_calculator(calc2) atoms.get_potential_energy()