def test_from_directory(self):
vi = VaspInput.from_directory(test_dir, optional_files={"CONTCAR.Li2O": Poscar})
self.assertEqual(vi["INCAR"]["ALGO"], "Damped")
self.assertIn("CONTCAR.Li2O", vi)
d = vi.as_dict()
vinput = VaspInput.from_dict(d)
self.assertIn("CONTCAR.Li2O", vinput)
def test_from_directory(self):
vi = VaspInput.from_directory(PymatgenTest.TEST_FILES_DIR, optional_files={"CONTCAR.Li2O": Poscar})
self.assertEqual(vi["INCAR"]["ALGO"], "Damped")
self.assertIn("CONTCAR.Li2O", vi)
d = vi.as_dict()
vinput = VaspInput.from_dict(d)
self.assertIn("CONTCAR.Li2O", vinput)
def from_dict(d):
"""
Construct VaspJob object from python dictionary.
Returns
-------
VaspJob object
"""
path = d['path']
inputs = VaspInput.from_dict(d['inputs'])
job_settings = d['job_settings']
job_script_filename = d['job_script_filename']
name = d['name']
outputs = {}
if d['outputs']:
outputs[
'ComputedStructureEntry'] = ComputedStructureEntry.from_dict(
d['outputs']['ComputedStructureEntry'])
vaspjob = VaspJob(path, inputs, job_settings, outputs,
job_script_filename, name)
vaspjob._band_structure = BandStructure.from_dict(
d['band_structure']) if d['band_structure'] else None
vaspjob._is_converged = d['is_converged']
if outputs:
for k, v in vaspjob.computed_entry.data.items():
if k not in vaspjob._default_data_computed_entry:
setattr(vaspjob, k, v)
return vaspjob
def test_to_from_dict(self):
d = self.vinput.as_dict()
vinput = VaspInput.from_dict(d)
comp = vinput["POSCAR"].structure.composition
self.assertEqual(comp, Composition("Fe4P4O16"))
def test_to_from_dict(self):
d = self.vinput.as_dict()
vinput = VaspInput.from_dict(d)
comp = vinput["POSCAR"].structure.composition
self.assertEqual(comp, Composition("Fe4P4O16"))
