Esempi in Python per Potcar.from_dict

Esempio n. 1

File: test_vasp_input.py Progetto: sikisis/pymatgen

 def test_to_from_dict(self):
     d = self.potcar.to_dict
     potcar = Potcar.from_dict(d)
     self.assertEqual(potcar.symbols, ["Fe", "P", "O"])

Esempio n. 2

File: vasp_io_tasks.py Progetto: 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')

Esempio n. 3

 def test_to_from_dict(self):
     d = self.potcar.to_dict
     potcar = Potcar.from_dict(d)
     self.assertEqual(potcar.symbols, ["Fe", "P", "O"])

Esempio n. 4

File: vasp_io_tasks.py Progetto: 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')