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rename setup method
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DanielYang59 committed Oct 4, 2024
1 parent 3e25f74 commit 8cf95ad
Showing 1 changed file with 18 additions and 16 deletions.
34 changes: 18 additions & 16 deletions tests/electronic_structure/test_boltztrap2.py
Original file line number Diff line number Diff line change
Expand Up @@ -207,8 +207,8 @@ def test_tot_proj_dos(self):


@pytest.mark.skipif(not BOLTZTRAP2_PRESENT, reason="No boltztrap2, skipping tests.")
class TestBztTransportProperties(TestCase):
def setUp(self):
class TestBztTransportProperties:
def test_non_spin_polarized(self):
loader = VasprunBSLoader(VASP_RUN)
bztInterp = BztInterpolator(loader, lpfac=2)
self.bztTransp = BztTransportProperties(bztInterp, temp_r=np.arange(300, 600, 100))
Expand All @@ -233,13 +233,13 @@ def setUp(self):
self.bztTransp = BztTransportProperties(bztInterp, load_bztTranspProps=True, fname=BZT_TRANSP_FN)
assert self.bztTransp is not None

def test_spin_polarized(self):
loader_sp = VasprunBSLoader(VASP_RUN_SPIN)
bztInterp_sp = BztInterpolator(loader_sp, lpfac=2)
self.bztTransp_sp = BztTransportProperties(bztInterp_sp, temp_r=np.arange(300, 600, 100))
assert self.bztTransp_sp is not None

bztInterp_sp = BztInterpolator(loader_sp, lpfac=2)
# TODO: following creates file locally, use temp dir
self.bztTransp_sp = BztTransportProperties(
bztInterp_sp,
temp_r=np.arange(300, 600, 100),
Expand All @@ -252,63 +252,65 @@ def setUp(self):
self.bztTransp_sp = BztTransportProperties(bztInterp_sp, load_bztTranspProps=True, fname=BZT_TRANSP_FN)
assert self.bztTransp_sp is not None

@pytest.mark.skip("DEBUG")
def test_properties(self):
for p in [
for p in (
self.bztTransp.Conductivity_mu,
self.bztTransp.Seebeck_mu,
self.bztTransp.Kappa_mu,
self.bztTransp.Effective_mass_mu,
self.bztTransp.Power_Factor_mu,
]:
):
assert p.shape == (3, 3686, 3, 3)

for p in [
for p in (
self.bztTransp.Carrier_conc_mu,
self.bztTransp.Hall_carrier_conc_trace_mu,
]:
):
assert p.shape == (3, 3686)

for p in [
for p in (
self.bztTransp_sp.Conductivity_mu,
self.bztTransp_sp.Seebeck_mu,
self.bztTransp_sp.Kappa_mu,
self.bztTransp_sp.Effective_mass_mu,
self.bztTransp_sp.Power_Factor_mu,
]:
):
assert p.shape == (3, 3252, 3, 3)

for p in [
for p in (
self.bztTransp_sp.Carrier_conc_mu,
self.bztTransp_sp.Hall_carrier_conc_trace_mu,
]:
):
assert p.shape == (3, 3252)

@pytest.mark.skip("DEBUG")
def test_compute_properties_doping(self):
self.bztTransp.compute_properties_doping(doping=10.0 ** np.arange(20, 22))
for p in [
for p in (
self.bztTransp.Conductivity_doping,
self.bztTransp.Seebeck_doping,
self.bztTransp.Kappa_doping,
self.bztTransp.Effective_mass_doping,
self.bztTransp.Power_Factor_doping,
]:
):
assert p["n"].shape == (3, 2, 3, 3)
assert self.bztTransp.contain_props_doping

self.bztTransp_sp.compute_properties_doping(doping=10.0 ** np.arange(20, 22))
for p in [
for p in (
self.bztTransp_sp.Conductivity_doping,
self.bztTransp_sp.Seebeck_doping,
self.bztTransp_sp.Kappa_doping,
self.bztTransp_sp.Effective_mass_doping,
self.bztTransp_sp.Power_Factor_doping,
]:
):
assert p["n"].shape == (3, 2, 3, 3)
assert self.bztTransp_sp.contain_props_doping


@pytest.mark.skipif(not BOLTZTRAP2_PRESENT, reason="No boltztrap2, skipping tests.")
class TestBztPlotter(TestCase):
class TestBztPlotter:
def test_plot(self):
loader = VasprunBSLoader(VASP_RUN)
bztInterp = BztInterpolator(loader, lpfac=2)
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