Python Kpoints.from_file方法代码示例

# 需要导入模块: from pymatgen.io.vaspio.vasp_input import Kpoints [as 别名]
# 或者: from pymatgen.io.vaspio.vasp_input.Kpoints import from_file [as 别名]
 def test_kpt_bands_to_dict_from_dict(self):
     file_name = os.path.join(test_dir, 'KPOINTS.band')
     k = Kpoints.from_file(file_name)
     d = k.to_dict
     import json
     json.dumps(d)
     #This doesn't work
     k2 = Kpoints.from_dict(d)
     self.assertEqual(k.kpts, k2.kpts)
     self.assertEqual(k.style, k2.style)
     self.assertEqual(k.kpts_shift, k2.kpts_shift)
     self.assertEqual(k.num_kpts, k2.num_kpts)

# 需要导入模块: from pymatgen.io.vaspio.vasp_input import Kpoints [as 别名]
# 或者: from pymatgen.io.vaspio.vasp_input.Kpoints import from_file [as 别名]
    def test_init(self):
        filepath = os.path.join(test_dir, "KPOINTS.auto")
        kpoints = Kpoints.from_file(filepath)
        self.assertEqual(kpoints.kpts, [[10]], "Wrong kpoint lattice read")
        filepath = os.path.join(test_dir, "KPOINTS.cartesian")
        kpoints = Kpoints.from_file(filepath)
        self.assertEqual(kpoints.kpts, [[0.25, 0, 0], [0, 0.25, 0], [0, 0, 0.25]], "Wrong kpoint lattice read")
        self.assertEqual(kpoints.kpts_shift, [0.5, 0.5, 0.5], "Wrong kpoint shift read")

        filepath = os.path.join(test_dir, "KPOINTS")
        kpoints = Kpoints.from_file(filepath)
        self.assertEqual(kpoints.kpts, [[2, 4, 6]])

        filepath = os.path.join(test_dir, "KPOINTS.band")
        kpoints = Kpoints.from_file(filepath)
        self.assertIsNotNone(kpoints.labels)
        self.assertEqual(kpoints.style, "Line_mode")

        filepath = os.path.join(test_dir, "KPOINTS.explicit")
        kpoints = Kpoints.from_file(filepath)
        self.assertIsNotNone(kpoints.kpts_weights)

        filepath = os.path.join(test_dir, "KPOINTS.explicit_tet")
        kpoints = Kpoints.from_file(filepath)
        self.assertEqual(kpoints.tet_connections, [(6, [1, 2, 3, 4])])

# 需要导入模块: from pymatgen.io.vaspio.vasp_input import Kpoints [as 别名]
# 或者: from pymatgen.io.vaspio.vasp_input.Kpoints import from_file [as 别名]
 def setUp(self):
     filepath = os.path.join(test_dir, "INCAR")
     incar = Incar.from_file(filepath)
     filepath = os.path.join(test_dir, "POSCAR")
     poscar = Poscar.from_file(filepath)
     if "VASP_PSP_DIR" not in os.environ:
         test_potcar_dir = os.path.abspath(
             os.path.join(os.path.dirname(__file__), "..", "..", "..", "..", "test_files")
         )
         os.environ["VASP_PSP_DIR"] = test_potcar_dir
     filepath = os.path.join(test_dir, "POTCAR")
     potcar = Potcar.from_file(filepath)
     filepath = os.path.join(test_dir, "KPOINTS.auto")
     kpoints = Kpoints.from_file(filepath)
     self.vinput = VaspInput(incar, kpoints, poscar, potcar)

# 需要导入模块: from pymatgen.io.vaspio.vasp_input import Kpoints [as 别名]
# 或者: from pymatgen.io.vaspio.vasp_input.Kpoints import from_file [as 别名]
 def test_kpt_bands_to_dict_from_dict(self):
     file_name = os.path.join(test_dir, "KPOINTS.band")
     k = Kpoints.from_file(file_name)
     d = k.to_dict

# 需要导入模块: from pymatgen.io.vaspio.vasp_input import Kpoints [as 别名]
# 或者: from pymatgen.io.vaspio.vasp_input.Kpoints import from_file [as 别名]
    def from_previous_vasp_run(previous_vasp_dir, output_dir='.',
                               user_incar_settings=None,
                               make_dir_if_not_present=True):
        """
        Generate a set of Vasp input files for static calculations from a
        directory of previous Vasp run.

        Args:
            previous_vasp_dir:
                The directory contains the outputs(vasprun.xml and OUTCAR) of
                previous vasp run.
            output_dir:
                The directory to write the VASP input files for the static
                calculations. Default to write in the current directory.
            make_dir_if_not_present:
                Set to True if you want the directory (and the whole path) to
                be created if it is not present.
        """

        try:
            vasp_run = Vasprun(os.path.join(previous_vasp_dir, "vasprun.xml"),
                               parse_dos=False, parse_eigen=None)
            outcar = Outcar(os.path.join(previous_vasp_dir, "OUTCAR"))
            previous_incar = Incar.from_file(os.path.join(previous_vasp_dir,
                                                          "INCAR"))
            kpoints = Kpoints.from_file(os.path.join(previous_vasp_dir,
                                                     "KPOINTS"))
        except:
            traceback.format_exc()
            raise RuntimeError("Can't get valid results from previous run")

        structure = MPStaticVaspInputSet.get_structure(
            vasp_run, outcar)
        mpsvip = MPStaticVaspInputSet()
        mpsvip.write_input(structure, output_dir, make_dir_if_not_present)
        new_incar = Incar.from_file(os.path.join(output_dir, "INCAR"))

        # Use previous run INCAR and override necessary parameters
        previous_incar.update({"IBRION": -1, "ISMEAR": -5, "LAECHG": True,
                               "LCHARG": True, "LORBIT": 11, "LVHAR": True,
                               "LWAVE": False, "NSW": 0, "ICHARG": 0})

        # Compare ediff between previous and staticinputset values,
        # choose the tigher ediff
        previous_incar.update({"EDIFF": min(previous_incar["EDIFF"],
                                            new_incar["EDIFF"])})

        # add user settings
        if user_incar_settings:
            previous_incar.update(user_incar_settings)
        previous_incar.write_file(os.path.join(output_dir, "INCAR"))

        # Prefer to use k-point scheme from previous run
        kpoints_out = Kpoints.from_file(os.path.join(output_dir, "KPOINTS"))
        if kpoints.style != kpoints_out.style and \
                SymmetryFinder(structure, 0.01).get_lattice_type() != \
                "hexagonal":
            k_div = (kp + 1 if kp % 2 == 1 else kp
                     for kp in kpoints_out.kpts[0])
            Kpoints.monkhorst_automatic(k_div).write_file(
                os.path.join(output_dir, "KPOINTS"))