def test_run(self):
job = self.project.create_job(
self.project.job_type.AtomisticExampleJob, "job_test")
basis = CrystalStructure(element="Fe",
bravais_basis="bcc",
lattice_constant=2.83)
basis.set_initial_magnetic_moments([2, 2])
job.structure = basis
phono = self.project.create_job("PhonopyJob", "phono")
phono.ref_job = job
structure = phono.list_structures()[0]
magmoms = structure.get_initial_magnetic_moments()
self.assertAlmostEqual(sum(magmoms - 2), 0)
def test_run(self):
job = self.project.create_job(
'HessianJob', "job_test"
)
basis = CrystalStructure(
element="Fe", bravais_basis="bcc", lattice_constant=2.85
)
basis.set_initial_magnetic_moments([2]*len(basis))
job.set_reference_structure(basis)
phono = job.create_job("PhonopyJob", "phono")
structure = phono.list_structures()[0]
magmoms = structure.get_initial_magnetic_moments()
self.assertAlmostEqual(sum(magmoms-2), 0)
rep = phono._phonopy_supercell_matrix().diagonal().astype(int)
job._reference_structure.set_repeat(rep)
job.structure.set_repeat(rep)
job.set_force_constants(1)