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)
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)
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)
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)
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')
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')