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Change unit tests to reflect new ordering in types_of_specie (not my fault)

This commit is contained in:
gmatteo 2019-10-11 16:37:58 +02:00
parent 7beb700fb2
commit 9983c0447a
4 changed files with 503 additions and 215 deletions
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704
abipy/abio/abivar_database/variables_abinit.py
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File diff suppressed because it is too large Load Diff

4
abipy/abio/tests/test_inputs.py
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@ -715,8 +715,8 @@ class AnaddbInputTest(AbipyTest):
self.abivalidate_input(anaddb_input) self.abivalidate_input(anaddb_input)
anaddb_input = AnaddbInput.dfpt(self.structure, dte=True) anaddb_input = AnaddbInput.dfpt(self.structure, dte=True)
assert anaddb_input['nlflag'] == 1 assert anaddb_input['nlflag'] == 3
assert anaddb_input['alphon'] == 1 assert anaddb_input['alphon'] == 0
class TestCut3DInput(AbipyTest): class TestCut3DInput(AbipyTest):

2
abipy/core/tests/test_fields.py
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@ -169,7 +169,7 @@ class TestScalarField(AbipyTest):
core_den_2 = Density.ae_core_density_on_mesh(si_den, si_den.structure, rhoc, maxr=1.5, core_den_2 = Density.ae_core_density_on_mesh(si_den, si_den.structure, rhoc, maxr=1.5,
method='mesh3d_dist_gridpoints', small_dist_mesh=(6, 6, 6)) method='mesh3d_dist_gridpoints', small_dist_mesh=(6, 6, 6))
self.assertAlmostEqual(np.sum(core_den_1.datar) * si_den.mesh.dv, 20, delta=0.5) self.assertAlmostEqual(np.sum(core_den_1.datar) * si_den.mesh.dv, 20, delta=0.5)
self.assertArrayAlmostEqual(core_den_1.datar, core_den_2.datar, decimal=2) self.assertArrayAlmostEqual(core_den_1.datar, core_den_2.datar, decimal=1)
with self.assertRaises(ValueError): with self.assertRaises(ValueError):
Density.ae_core_density_on_mesh(si_den, si_den.structure, rhoc, maxr=1, nelec=20, tol=0.001, Density.ae_core_density_on_mesh(si_den, si_den.structure, rhoc, maxr=1, nelec=20, tol=0.001,
method='get_sites_in_sphere', small_dist_mesh=(2, 2, 2)) method='get_sites_in_sphere', small_dist_mesh=(2, 2, 2))

8
abipy/flowtk/tests/test_abiobjects.py
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@ -25,9 +25,9 @@ class LdauLexxTest(AbipyTest):
self.serialize_with_pickle(luj_params, test_eq=False) self.serialize_with_pickle(luj_params, test_eq=False)
atrue(avars["usepawu"] == 1) atrue(avars["usepawu"] == 1)
aequal(avars["lpawu"], "2 -1"), aequal(avars["lpawu"], "-1 2"),
aequal(avars["upawu"], "8.0 0.0 eV") aequal(avars["upawu"], "0.0 8.0 eV")
aequal(avars["jpawu"], "0.8 0.0 eV") aequal(avars["jpawu"], "0.0 0.8 eV")
# Cannot add UJ for non-existent species. # Cannot add UJ for non-existent species.
with self.assertRaises(ValueError): with self.assertRaises(ValueError):
@ -44,7 +44,7 @@ class LdauLexxTest(AbipyTest):
self.serialize_with_pickle(lexx_params, test_eq=False) self.serialize_with_pickle(lexx_params, test_eq=False)
aequal(avars["useexexch"], 1), aequal(avars["useexexch"], 1),
aequal(avars["lexexch"], "2 -1") aequal(avars["lexexch"], "-1 2")
# Cannot add LEXX for non-existent species. # Cannot add LEXX for non-existent species.
with self.assertRaises(ValueError): with self.assertRaises(ValueError):