Merge pull request #51 from pyiron/test_cleanup

Tests: Rename `structure_dict` to `task_dict`

tests/test_elastic_emt.py

@@ -9,15 +9,15 @@
 
 class TestElastic(unittest.TestCase):
     def test_calc_elastic(self):
-        calculator = calculator = ElasticMatrixWorkflow(
+        calculator = ElasticMatrixWorkflow(
             structure=bulk("Al", a=4.0, cubic=True),
             num_of_point=5,
             eps_range=0.005,
             sqrt_eta=True,
             fit_order=2
         )
-        structure_dict = calculator.generate_structures()
-        result_dict = evaluate_with_ase(structure_dict, ase_calculator=EMT())
+        task_dict = calculator.generate_structures()
+        result_dict = evaluate_with_ase(task_dict=task_dict, ase_calculator=EMT())
         elastic_dict = calculator.analyse_structures(output_dict=result_dict)
         self.assertTrue(np.isclose(elastic_dict["C"][0, 0], 52.62435421))
         self.assertTrue(np.isclose(elastic_dict["C"][0, 1], 32.6743838))

tests/test_elastic_gpaw.py

@@ -25,9 +25,9 @@ def test_calc_elastic(self):
             sqrt_eta=True,
             fit_order=2
         )
-        structure_dict = calculator.generate_structures()
+        task_dict = calculator.generate_structures()
         result_dict = evaluate_with_ase(
-            task_dict=structure_dict,
+            task_dict=task_dict,
             ase_calculator=GPAW(
                 xc="PBE",
                 mode=PW(300),

tests/test_elastic_lammps.py

@@ -36,9 +36,9 @@ def test_calc_elastic(self):
             sqrt_eta=True,
             fit_order=2
         )
-        structure_dict = calculator.generate_structures()
+        task_dict = calculator.generate_structures()
         result_dict = evaluate_with_lammps(
-            task_dict=structure_dict,
+            task_dict=task_dict,
             potential_dataframe=df_pot_selected,
         )
         elastic_dict = calculator.analyse_structures(output_dict=result_dict)

tests/test_evcurve_abinit.py

@@ -43,9 +43,9 @@ def test_calc_evcurve(self):
             axes=['x', 'y', 'z'],
             strains=None,
         )
-        structure_dict = calculator.generate_structures()
+        task_dict = calculator.generate_structures()
         result_dict = evaluate_with_ase(
-            task_dict=structure_dict,
+            task_dict=task_dict,
             ase_calculator=Abinit(
                 label='abinit_evcurve',
                 nbands=32,

tests/test_evcurve_emt.py

@@ -18,8 +18,8 @@ def test_calc_evcurve(self):
             axes=['x', 'y', 'z'],
             strains=None,
         )
-        structure_dict = calculator.generate_structures()
-        result_dict = evaluate_with_ase(task_dict=structure_dict, ase_calculator=EMT())
+        task_dict = calculator.generate_structures()
+        result_dict = evaluate_with_ase(task_dict=task_dict, ase_calculator=EMT())
         fit_dict = calculator.analyse_structures(output_dict=result_dict)
         self.assertTrue(np.isclose(fit_dict['volume_eq'], 63.72615218844302))
         self.assertTrue(np.isclose(fit_dict['bulkmodul_eq'], 39.544084907317895))

tests/test_evcurve_gpaw.py

@@ -28,9 +28,9 @@ def test_calc_evcurve(self):
             axes=['x', 'y', 'z'],
             strains=None,
         )
-        structure_dict = calculator.generate_structures()
+        task_dict = calculator.generate_structures()
         result_dict = evaluate_with_ase(
-            task_dict=structure_dict,
+            task_dict=task_dict,
             ase_calculator=GPAW(
                 xc="PBE",
                 mode=PW(300),

tests/test_evcurve_lammps.py

@@ -39,9 +39,9 @@ def test_calc_evcurve(self):
             axes=['x', 'y', 'z'],
             strains=None,
         )
-        structure_dict = calculator.generate_structures()
+        task_dict = calculator.generate_structures()
         result_dict = evaluate_with_lammps(
-            task_dict=structure_dict,
+            task_dict=task_dict,
             potential_dataframe=df_pot_selected,
         )
         fit_dict = calculator.analyse_structures(output_dict=result_dict)

tests/test_evcurve_qe.py

@@ -46,9 +46,9 @@ def test_calc_evcurve(self):
             axes=['x', 'y', 'z'],
             strains=None,
         )
-        structure_dict = calculator.generate_structures()
+        task_dict = calculator.generate_structures()
         result_dict = evaluate_with_ase(
-            task_dict=structure_dict,
+            task_dict=task_dict,
             ase_calculator=Espresso(
                 pseudopotentials=pseudopotentials,
                 tstress=True,

tests/test_evcurve_siesta.py

@@ -47,9 +47,9 @@ def test_calc_evcurve(self):
             axes=['x', 'y', 'z'],
             strains=None,
         )
-        structure_dict = calculator.generate_structures()
+        task_dict = calculator.generate_structures()
         result_dict = evaluate_with_ase(
-            task_dict=structure_dict,
+            task_dict=task_dict,
             ase_calculator=Siesta(
                 label="siesta",
                 xc="PBE",

tests/test_phonons_emt.py

@@ -18,8 +18,8 @@ def test_calc_phonons(self):
             primitive_matrix=None,
             number_of_snapshots=None,
         )
-        structure_dict = calculator.generate_structures()
-        result_dict = evaluate_with_ase(task_dict=structure_dict, ase_calculator=EMT())
+        task_dict = calculator.generate_structures()
+        result_dict = evaluate_with_ase(task_dict=task_dict, ase_calculator=EMT())
         mesh_dict, dos_dict = calculator.analyse_structures(output_dict=result_dict)
         self.assertEqual((324, 324), calculator.get_hesse_matrix().shape)
         self.assertTrue('qpoints' in mesh_dict.keys())

tests/test_phonons_gpaw.py

@@ -27,9 +27,9 @@ def test_calc_phonons(self):
             primitive_matrix=None,
             number_of_snapshots=None,
         )
-        structure_dict = calculator.generate_structures()
+        task_dict = calculator.generate_structures()
         result_dict = evaluate_with_ase(
-            task_dict=structure_dict,
+            task_dict=task_dict,
             ase_calculator=GPAW(
                 xc="PBE",
                 mode=PW(300),

tests/test_phonons_lammps.py

@@ -38,9 +38,9 @@ def test_calc_phonons(self):
             primitive_matrix=None,
             number_of_snapshots=None,
         )
-        structure_dict = calculator.generate_structures()
+        task_dict = calculator.generate_structures()
         result_dict = evaluate_with_lammps(
-            task_dict=structure_dict,
+            task_dict=task_dict,
             potential_dataframe=df_pot_selected,
         )
         mesh_dict, dos_dict = calculator.analyse_structures(output_dict=result_dict)

tests/test_quasiharmonic_emt.py

@@ -20,9 +20,9 @@ def test_calc_phonons(self):
             primitive_matrix=None,
             number_of_snapshots=None,
         )
-        structure_dict = calculator.generate_structures()
+        task_dict = calculator.generate_structures()
         result_dict = evaluate_with_ase(
-            task_dict=structure_dict,
+            task_dict=task_dict,
             ase_calculator=EMT()
         )
         eng_internal_dict, mesh_collect_dict, dos_collect_dict = calculator.analyse_structures(output_dict=result_dict)

tests/test_quasiharmonic_lammps.py

@@ -40,9 +40,9 @@ def test_calc_phonons(self):
             primitive_matrix=None,
             number_of_snapshots=None,
         )
-        structure_dict = calculator.generate_structures()
+        task_dict = calculator.generate_structures()
         result_dict = evaluate_with_lammps(
-            task_dict=structure_dict,
+            task_dict=task_dict,
             potential_dataframe=df_pot_selected,
         )
         eng_internal_dict, mesh_collect_dict, dos_collect_dict = calculator.analyse_structures(output_dict=result_dict)