def test_phonon(self):
for _f in glob.glob(REAL_PATH + "data/phonon_workflow/*"):
shutil.copy(_f, ".")
cell_dict, _ = cell2dict("Si.cell", db=False)
param_dict, _ = param2dict("Si.param", db=False)
_ = ComputeTask(
res="Si2.res",
ncores=NCORES,
nnodes=None,
node=None,
cell_dict=cell_dict,
param_dict=param_dict,
verbosity=VERBOSITY,
compute_dir="tmpier_tst",
)
self.assertFalse(os.path.isfile("completed/Si2.bib"))
self.assertTrue(os.path.isfile("completed/Si2.check"))
self.assertTrue(os.path.isfile("completed/Si2.bands"))
self.assertTrue(os.path.isfile("completed/Si2.castep"))
self.assertTrue(os.path.isfile("completed/Si2.phonon"))
self.assertTrue(os.path.isfile("completed/Si2.phonon_dos"))
phon, s = phonon2dict("completed/Si2.phonon")
a = 2.7355124
np.testing.assert_array_almost_equal(
phon["lattice_cart"], np.array([[0, a, a], [a, 0, a], [a, a, 0]]), decimal=3
)
a = 3.869
np.testing.assert_array_almost_equal(
phon["lattice_abc"], np.array([[a, a, a], [60, 60, 60]]), decimal=3
)
self.assertTrue(s, msg="Failed to read phonon file")
self.assertGreater(np.min(phon["eigenvalues_q"]), -0.05)
self.assertTrue(os.path.isfile("completed/Si2.cell"))
self.assertTrue(os.path.isfile("completed/Si2.res"))
def test_full_spectral(self):
for _f in glob.glob(REAL_PATH + "data/spectral_workflow/*"):
shutil.copy(_f, ".")
cell_dict, _ = cell2dict("Si.cell")
param_dict, _ = param2dict("Si.param", db=False)
_ = ComputeTask(
res="Si2.res",
ncores=NCORES,
nnodes=None,
node=None,
cell_dict=cell_dict,
param_dict=param_dict,
verbosity=VERBOSITY,
compute_dir=None,
)
self.assertFalse(os.path.isfile("completed/Si2.bib"))
self.assertTrue(os.path.isfile("completed/Si2.check"))
self.assertTrue(os.path.isfile("completed/Si2-out.cell_dispersion"))
self.assertTrue(os.path.isfile("completed/Si2-out.cell_dos"))
self.assertTrue(os.path.isfile("completed/Si2-out.cell_scf"))
self.assertTrue(os.path.isfile("completed/Si2.adaptive.agr"))
self.assertTrue(os.path.isfile("completed/Si2.adaptive.dat"))
self.assertTrue(os.path.isfile("completed/Si2.bands"))
self.assertTrue(os.path.isfile("completed/Si2.bands_dispersion"))
self.assertTrue(os.path.isfile("completed/Si2.bands_dos"))
self.assertTrue(os.path.isfile("completed/Si2.castep"))
self.assertTrue(os.path.isfile("completed/Si2.castep_bin"))
self.assertTrue(os.path.isfile("completed/Si2.castep_dispersion"))
self.assertTrue(os.path.isfile("completed/Si2.castep_dos"))
self.assertTrue(os.path.isfile("completed/Si2.castep_scf"))
self.assertTrue(os.path.isfile("completed/Si2.cell"))
self.assertTrue(os.path.isfile("completed/Si2.cell_dispersion"))
self.assertTrue(os.path.isfile("completed/Si2.cell_dos"))
self.assertTrue(os.path.isfile("completed/Si2.cell_scf"))
self.assertTrue(os.path.isfile("completed/Si2.cst_esp"))
self.assertTrue(os.path.isfile("completed/Si2.dome_bin"))
self.assertTrue(os.path.isfile("completed/Si2.dome_bin_broadening"))
self.assertTrue(os.path.isfile("completed/Si2.dome_bin_dispersion"))
self.assertTrue(os.path.isfile("completed/Si2.dome_bin_dos"))
self.assertTrue(os.path.isfile("completed/Si2.dome_bin_pdos"))
self.assertTrue(os.path.isfile("completed/Si2.odi"))
self.assertTrue(os.path.isfile("completed/Si2.odi_broadening"))
self.assertTrue(os.path.isfile("completed/Si2.odi_pdis"))
self.assertTrue(os.path.isfile("completed/Si2.odi_pdos"))
self.assertTrue(os.path.isfile("completed/Si2.odo"))
self.assertTrue(os.path.isfile("completed/Si2.odo_broadening"))
self.assertTrue(os.path.isfile("completed/Si2.odo_pdis"))
self.assertTrue(os.path.isfile("completed/Si2.odo_pdos"))
self.assertTrue(os.path.isfile("completed/Si2.param"))
self.assertTrue(os.path.isfile("completed/Si2.param_dispersion"))
self.assertTrue(os.path.isfile("completed/Si2.param_dos"))
self.assertTrue(os.path.isfile("completed/Si2.param_scf"))
self.assertTrue(os.path.isfile("completed/Si2.pdis.dat"))
self.assertTrue(os.path.isfile("completed/Si2.pdos.dat"))
self.assertTrue(os.path.isfile("completed/Si2.pdos_bin"))
self.assertTrue(os.path.isfile("completed/Si2.pdos_bin_broadening"))
self.assertTrue(os.path.isfile("completed/Si2.pdos_bin_dispersion"))
self.assertTrue(os.path.isfile("completed/Si2.pdos_bin_dos"))
self.assertTrue(os.path.isfile("completed/Si2.pdos_bin_pdis"))
self.assertTrue(os.path.isfile("completed/Si2.pdos_bin_pdos"))
self.assertTrue(os.path.isfile("completed/Si2.res"))