Python OutCar._OutCar__mask_forces Examples

Example #1

    def test_mask_forces(self):
        " Test private helper function __mask_forces()."
        filename = path + "/OUTCAR"
        poscar = path + "/POSCAR"
        outcar = OutCar(filename=filename, poscar=poscar)

        tfs = [["T", "T", "T"], ["F", "F", "F"], ["F", "T", "F"]]
        forces = [[1.78441, 0.85618, 2.29204], [0.16369, 0.85618, 4.56647],
                  [0.97405, -0.5474, 0.0]]

        ref_masked_forces = [[1.78441, 0.85618, 2.29204], [0.0, 0.0, 0.0],
                             [0.0, -0.5474, 0.0]]
        ret_masked_forces = outcar._OutCar__mask_forces(forces, tfs)

        self.assertListEqual(ref_masked_forces, ret_masked_forces)

Example #2

File: outcar_test.py Project: nickirk/VASPy

    def test_mask_forces(self):
        " Test private helper function __mask_forces()."
        filename = path + "/OUTCAR"
        poscar = path + "/POSCAR"
        outcar = OutCar(filename=filename, poscar=poscar)

        tfs = [["T", "T", "T"],
               ["F", "F", "F"],
               ["F", "T", "F"]]
        forces = [[1.78441, 0.85618, 2.29204],
                  [0.16369, 0.85618, 4.56647],
                  [0.97405, -0.5474, 0.0]]

        ref_masked_forces = [[1.78441, 0.85618, 2.29204],
                             [0.0, 0.0, 0.0],
                             [0.0, -0.5474, 0.0]]
        ret_masked_forces = outcar._OutCar__mask_forces(forces, tfs)

        self.assertListEqual(ref_masked_forces, ret_masked_forces)