Python Kpoints.from_dict Beispiele

Beispiel #1

Datei: test_vasp_input.py Projekt: sikisis/pymatgen

 def test_to_dict_from_dict(self):
     k = Kpoints.monkhorst_automatic([2, 2, 2], [0, 0, 0])
     d = k.to_dict
     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)

Beispiel #2

 def test_to_dict_from_dict(self):
     k = Kpoints.monkhorst_automatic([2, 2, 2], [0, 0, 0])
     d = k.to_dict
     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)

Beispiel #3

Datei: test_vasp_input.py Projekt: bcbwilla/pymatgen

 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)

Beispiel #4

Datei: test_vasp_input.py Projekt: zacharygibbs/pymatgen

 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)

Beispiel #5

Datei: vasp_io_tasks.py Projekt: 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')

Beispiel #6

Datei: vasp_io_tasks.py Projekt: 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')