コード例 #1
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ファイル: vasp_input_files.py プロジェクト: zhenming-xu/vise 
 def _generate_potcar_incar_settings(self, input_options):
     symbol_list = create_symbol_list(self._structure)
     self._potcar = generate_potcar(symbol_list=symbol_list,
                                    **input_options.potcar_options)
     incar_settings_generator = \
         IncarSettingsGenerator(self._structure.composition,
                                symbol_list,
                                self._num_kpts,
                                self._num_kpt_factor,
                                self._potcar,
                                **input_options.incar_settings_options)
     self._incar_settings = incar_settings_generator.incar_settings
コード例 #2
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def test_valence_orbitals_from_potcar():
    potcar_single = generate_potcar(["Mg"], xc=Xc.pbe)[0]
    assert valence_orbitals_from_potcar(potcar_single) == "(3s)2"
コード例 #3
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def test_not_exist(Bk_symbol):
    with pytest.raises(ViseNoPotcarError):
        generate_potcar(Bk_symbol, Xc.pbe)
コード例 #4
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def test_normal_largest_z(max_z_Cm_symbol):
    potcar = generate_potcar(max_z_Cm_symbol, Xc.pbe)
    expected = "  PAW_PBE Cm 17Jan2011                   "
    assert str(potcar).split("\n")[0] == expected
コード例 #5
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def test_gw(mg_symbol):
    potcar = generate_potcar(mg_symbol, Xc.pbe, potcar_set=PotcarSet.gw)
    expected = "  PAW_PBE Mg_GW 13Apr2007                    "
    assert str(potcar).split("\n")[0] == expected
コード例 #6
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def test_mp_relax_set_mg(mg_symbol):
    potcar = generate_potcar(mg_symbol,
                             Xc.pbe,
                             potcar_set=PotcarSet.mp_relax_set)
    expected = "  PAW_PBE Mg_pv 13Apr2007".split()
    assert str(potcar).split("\n")[0].split() == expected
コード例 #7
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def test_normal_mg(mg_symbol):
    potcar = generate_potcar(mg_symbol, Xc.pbe)
    expected = "  PAW_PBE Mg 13Apr2007".split()
    assert str(potcar).split("\n")[0].split() == expected