Ejemplos de Poscar.from_dict en Python

Ejemplo n.º 1

Archivo: test_vasp_input.py Proyecto: sikisis/pymatgen

    def test_to_from_dict(self):
        poscar_string = """Test3
1.0
3.840198 0.000000 0.000000
1.920099 3.325710 0.000000
0.000000 -2.217138 3.135509
1 1
Selective dynamics
direct
0.000000 0.000000 0.000000 T T T Si
0.750000 0.500000 0.750000 F F F O"""
        poscar = Poscar.from_string(poscar_string)
        d = poscar.to_dict
        poscar2 = Poscar.from_dict(d)
        self.assertEqual(poscar2.comment, "Test3")
        self.assertTrue(all(poscar2.selective_dynamics[0]))
        self.assertFalse(all(poscar2.selective_dynamics[1]))

Ejemplo n.º 2

    def test_to_from_dict(self):
        poscar_string = """Test3
1.0
3.840198 0.000000 0.000000
1.920099 3.325710 0.000000
0.000000 -2.217138 3.135509
1 1
Selective dynamics
direct
0.000000 0.000000 0.000000 T T T Si
0.750000 0.500000 0.750000 F F F O"""
        poscar = Poscar.from_string(poscar_string)
        d = poscar.to_dict
        poscar2 = Poscar.from_dict(d)
        self.assertEqual(poscar2.comment, "Test3")
        self.assertTrue(all(poscar2.selective_dynamics[0]))
        self.assertFalse(all(poscar2.selective_dynamics[1]))

Ejemplo n.º 3

Archivo: vasp_io_tasks.py Proyecto: matk86/MPWorks

 def run_task(self, fw_spec):
     Incar.from_dict(fw_spec['vasp']['incar']).write_file('INCAR')
     Poscar.from_dict(fw_spec['vasp']['poscar']).write_file('POSCAR')
     Potcar.from_dict(fw_spec['vasp']['potcar']).write_file('POTCAR')
     Kpoints.from_dict(fw_spec['vasp']['kpoints']).write_file('KPOINTS')

Ejemplo n.º 4

Archivo: vasp_io_tasks.py Proyecto: matk86/MPWorks

 def run_task(self, fw_spec):
     Incar.from_dict(fw_spec['vasp']['incar']).write_file('INCAR')
     Poscar.from_dict(fw_spec['vasp']['poscar']).write_file('POSCAR')
     Potcar.from_dict(fw_spec['vasp']['potcar']).write_file('POTCAR')
     Kpoints.from_dict(fw_spec['vasp']['kpoints']).write_file('KPOINTS')