Fixed testing and adding tb.name

nomad-coe · Nov 2, 2023 · 9f2211f · 9f2211f
1 parent 9d9d67c
commit 9f2211f
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Showing 3 changed files with 3 additions and 1 deletion.
diff --git a/tests/test_bopfoxparser.py b/tests/test_bopfoxparser.py
@@ -41,7 +41,7 @@ def test_energy(parser):
     sec_method = sec_run.method[0]
     assert sec_method.x_bopfox_simulation_parameters['bopkernel'] == 'jackson'
     assert sec_method.x_bopfox_simulation_parameters['scftol'] == approx(0.001)
-    sec_model = sec_method.tb.model[0]
+    sec_model = sec_method.tb.xtb
     assert sec_model.name == 'test'
     assert sec_model.hamiltonian[0].name == 'ddsigma'
     assert sec_model.hamiltonian[1].atom_labels == ['W', 'W']

diff --git a/tests/test_dftbplusparser.py b/tests/test_dftbplusparser.py
@@ -41,6 +41,7 @@ def test_static(parser):
     assert sec_run[0].x_dftbp_parser_version == '8'
 
     sec_method = archive.run[0].method
+    assert sec_method[0].tb.name == 'DFTB'
     assert sec_method[0].tb.x_dftbp_input_parameters['Hamiltonian']['Mixer']['InverseJacobiWeight'] == 0.01
     assert sec_method[0].tb.x_dftbp_input_parameters['Analysis']['ElectronDynamics']['Perturbation']['SpinType'] == 'Singlet'
 

diff --git a/tests/test_xtbparser.py b/tests/test_xtbparser.py
@@ -43,6 +43,7 @@ def test_scf(parser):
     assert sec_run.time_run.date_end > 0
 
     sec_method = sec_run.method
+    assert sec_method[0].tb.name == 'xTB'
     assert sec_method[0].tb.x_xtb_setup['# basis functions'] == 6
     assert sec_method[0].tb.x_xtb_setup['Broyden damping'] == approx(0.4)