Merge pull request #784 from hackingmaterials/del-unittest-main

Delete `if __name__ == "__main__": unittest.main()`

Author: janosh

atomate/common/firetasks/tests/test_glue_tasks.py

@@ -1,5 +1,4 @@
 import os
-import unittest
 
 from fireworks import Firework, Workflow
 from fireworks.core.rocket_launcher import rapidfire
@@ -323,7 +322,3 @@ def test_copyfilesfromcalcloc(self):
         self.assertTrue(
             os.path.exists(get_calc_loc("fw3", calc_locs)["path"] + "/POSCAR_1")
         )
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/common/firetasks/tests/test_parse_outputs.py

@@ -1,5 +1,4 @@
 import os
-import unittest
 
 from fireworks import Firework, Workflow
 from fireworks.core.rocket_launcher import rapidfire
@@ -49,7 +48,3 @@ def test_ToDbTask(self):
         self.assertEqual(task1["task_id"], 1)
         self.assertEqual(task1["dir_name"], "/test")
         self.assertEqual(task1["drone"], "Test Drone")
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/common/tests/test_powerups.py

@@ -140,7 +140,6 @@ def test_set_queue_adapter(self):
         self.assertDictEqual(wf.id_fw[-3].spec, {})
 
     def test_add_additional_fields_to_taskdocs(self):
-
         my_wf = copy_wf(self.bsboltz_wf)
         meta_dict = {"foo": "bar", "baz": 42}
         my_wf = add_additional_fields_to_taskdocs(my_wf, meta_dict)
@@ -172,7 +171,3 @@ def test_add_metadata(self):
 
 def copy_wf(wf):
     return Workflow.from_dict(wf.to_dict())
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/feff/firetasks/tests/test_tasks.py

@@ -1,5 +1,4 @@
 import os
-import unittest
 from glob import glob
 
 from pymatgen.core import Structure
@@ -39,7 +38,3 @@ def test_write_paths_task(self):
         t.run_task({})
         with open("paths_answer.dat") as answer, open("paths.dat") as tmp:
             self.assertEqual(answer.readlines(), tmp.readlines())
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/feff/fireworks/tests/test_fireworks.py

@@ -1,5 +1,4 @@
 import os
-import unittest
 
 from pymatgen.core import Structure
 
@@ -32,7 +31,3 @@ def test_exafs_paths_fw(self):
             "{{atomate.feff.firetasks.parse_outputs.AddPathsToFilepadTask}}",
         ]
         self.assertEqual(answer, [ft["_fw_name"] for ft in fw_dict["spec"]["_tasks"]])
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/feff/workflows/tests/test_eels_workflows.py

@@ -1,5 +1,4 @@
 import os
-import unittest
 
 from fireworks.core.fworker import FWorker
 from fireworks.core.rocket_launcher import rapidfire
@@ -122,7 +121,3 @@ def _check_run(self, d):
         self.assertEqual(d["absorbing_atom"], self.absorbing_atom)
         tags = Tags.from_file(os.path.join(run_dir, "feff.inp"))
         self.assertEqual(d["input_parameters"], tags.as_dict())
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/feff/workflows/tests/test_exafs_scattering_paths.py

@@ -65,7 +65,3 @@ def test_feff_input_sets(self):
     def test_paths(self):
         paths = [[249, 0], [85, 0]]
         self.assertEqual(paths, self.fw2_dict["spec"]["_tasks"][2]["paths"])
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/feff/workflows/tests/test_xas_workflows.py

@@ -1,5 +1,4 @@
 import os
-import unittest
 
 import numpy as np
 from fireworks.core.fworker import FWorker
@@ -126,7 +125,3 @@ def _check_run(self, d):
         self.assertEqual(d["input_parameters"], tags.as_dict())
         xmu = np.loadtxt(os.path.join(run_dir, "xmu.dat"))
         self.assertEqual(d["spectrum"], xmu.tolist())
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/lammps/tests/test_drone.py

@@ -63,7 +63,3 @@ def test_assimilate(self):
         #     145.4361,
         # ]
         # self.assertEqual(lmps_output.as_dict()["thermo_data"]["enthalpy"], enthalpy)
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/lammps/tests/test_workflows.py

@@ -44,7 +44,6 @@ def setUp(self):
         )
 
     def test_lammps_wflow(self):
-
         wf = get_wf_basic(
             self.input_file_template,
             self.user_settings,
@@ -94,7 +93,3 @@ def _check_run(self, d):
                     f"{self.reference_files_path}/peo.dcd",
                 )
             )
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/qchem/firetasks/tests/test_critic2.py

@@ -119,7 +119,3 @@ def test_ProcessCritic2(self):
         with open("processed_critic2.json") as f:
             just_built = json.load(f)
         self.assertEqual(reference, just_built)
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/qchem/firetasks/tests/test_fragmenter.py

@@ -1,6 +1,5 @@
 import json
 import os
-import unittest
 
 from monty.serialization import loadfn  # , dumpfn
 
@@ -468,7 +467,3 @@ def test_EC_neg(self):
             frags = ft.unique_fragments
             self.assertEqual(len(frags), 7)
             self.assertEqual(len(FWAction_patch.call_args[1]["additions"]), 14)
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/qchem/firetasks/tests/test_geo_transformations.py

@@ -1,5 +1,4 @@
 import os
-import unittest
 
 import numpy as np
 from pymatgen.core.structure import Molecule
@@ -17,7 +16,6 @@
 class TestGeoTransformations(AtomateTest):
     @classmethod
     def setUpClass(cls):
-
         cls.pt_mol = Molecule.from_file(
             os.path.join(
                 module_dir, "..", "..", "test_files", "pt_gs_wb97mv_tz_initial.xyz"
@@ -52,7 +50,6 @@ def test_rotate_torsion(self):
 class TestPerturbGeometry(AtomateTest):
     @classmethod
     def setUpClass(cls):
-
         cls.ts_init = Molecule.from_file(
             os.path.join(module_dir, "..", "..", "test_files", "ts_init.xyz")
         )
@@ -81,7 +78,3 @@ def test_perturb(self):
         np.testing.assert_allclose(
             self.ts_perturbed.cart_coords, test_mol.cart_coords, atol=0.0001
         )
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/qchem/firetasks/tests/test_parse_outputs.py

@@ -1,15 +1,11 @@
 import os
 import shutil
-import unittest
 
-from pymatgen.core import Molecule
-from pymatgen.io.qchem.inputs import QCInput
+from monty.serialization import loadfn
 
 from atomate.qchem.firetasks.parse_outputs import QChemToDb
 from atomate.utils.testing import AtomateTest
 
-from monty.serialization import loadfn
-
 __author__ = "Samuel Blau"
 __email__ = "[email protected]"
 
@@ -24,62 +20,122 @@ def tearDown(self):
         pass
 
     def test_parse_grad_good(self):
-        my_calc_dir = os.path.join(module_dir, "..", "..", "test_files","parse_grad_good")
+        my_calc_dir = os.path.join(
+            module_dir, "..", "..", "test_files", "parse_grad_good"
+        )
         ft = QChemToDb(calc_dir=my_calc_dir, parse_grad_file=True)
         ft.run_task({})
-        task_doc = loadfn(os.path.join(my_calc_dir,"task.json"))
+        task_doc = loadfn(os.path.join(my_calc_dir, "task.json"))
         self.assertEqual(task_doc["output"]["final_energy"], -274.6893362188)
         self.assertEqual(len(task_doc["output"]["precise_gradients"]), 10)
-        self.assertEqual(task_doc["output"]["precise_gradients"][0], [0.0090906486788787, 0.016150932052898, 0.0054568671405536])
-        self.assertEqual(task_doc["output"]["precise_gradients"][-1], [0.0014495621906601, -0.0018570062958895, 0.0012478282193499])
+        self.assertEqual(
+            task_doc["output"]["precise_gradients"][0],
+            [0.0090906486788787, 0.016150932052898, 0.0054568671405536],
+        )
+        self.assertEqual(
+            task_doc["output"]["precise_gradients"][-1],
+            [0.0014495621906601, -0.0018570062958895, 0.0012478282193499],
+        )
         os.remove(os.path.join(my_calc_dir, "task.json"))
 
     def test_parse_grad_131(self):
-        my_calc_dir = os.path.join(module_dir, "..", "..", "test_files","tmqm_grad_pcm")
+        my_calc_dir = os.path.join(
+            module_dir, "..", "..", "test_files", "tmqm_grad_pcm"
+        )
         ft = QChemToDb(calc_dir=my_calc_dir, parse_grad_file=True)
         ft.run_task({})
-        task_doc = loadfn(os.path.join(my_calc_dir,"task.json"))
+        task_doc = loadfn(os.path.join(my_calc_dir, "task.json"))
         self.assertEqual(task_doc["output"]["final_energy"], -2791.8404057999)
         self.assertEqual(len(task_doc["output"]["precise_gradients"]), 25)
-        self.assertEqual(task_doc["output"]["precise_gradients"][0], [-2.7425178677332305e-05, 1.8017443772144412e-06, -2.3689773769176685e-06])
-        self.assertEqual(task_doc["output"]["precise_gradients"][-1], [0.0028753270363098644, -0.000392640066359285, 0.004405091870637312])
+        self.assertEqual(
+            task_doc["output"]["precise_gradients"][0],
+            [-2.7425178677332305e-05, 1.8017443772144412e-06, -2.3689773769176685e-06],
+        )
+        self.assertEqual(
+            task_doc["output"]["precise_gradients"][-1],
+            [0.0028753270363098644, -0.000392640066359285, 0.004405091870637312],
+        )
         os.remove(os.path.join(my_calc_dir, "task.json"))
 
     def test_parse_grad_bad(self):
-        my_calc_dir = os.path.join(module_dir, "..", "..", "test_files","parse_grad_bad")
+        my_calc_dir = os.path.join(
+            module_dir, "..", "..", "test_files", "parse_grad_bad"
+        )
         ft = QChemToDb(calc_dir=my_calc_dir, parse_grad_file=True)
         ft.run_task({})
-        task_doc = loadfn(os.path.join(my_calc_dir,"task.json"))
+        task_doc = loadfn(os.path.join(my_calc_dir, "task.json"))
         self.assertEqual(task_doc["warnings"]["grad_file_missing"], True)
         os.remove(os.path.join(my_calc_dir, "task.json"))
 
 
 class TestParseOutputQChem_hess(AtomateTest):
     def setUp(self, lpad=False):
-        os.makedirs(os.path.join(module_dir, "..", "..", "test_files", "freq_save_hess", "scratch"))
+        os.makedirs(
+            os.path.join(
+                module_dir, "..", "..", "test_files", "freq_save_hess", "scratch"
+            )
+        )
         shutil.copyfile(
-            os.path.join(module_dir, "..", "..", "test_files", "freq_save_hess", "BUP_scratch", "132.0"),
-            os.path.join(module_dir, "..", "..", "test_files", "freq_save_hess", "scratch", "132.0"),
+            os.path.join(
+                module_dir,
+                "..",
+                "..",
+                "test_files",
+                "freq_save_hess",
+                "BUP_scratch",
+                "132.0",
+            ),
+            os.path.join(
+                module_dir,
+                "..",
+                "..",
+                "test_files",
+                "freq_save_hess",
+                "scratch",
+                "132.0",
+            ),
         )
         shutil.copyfile(
-            os.path.join(module_dir, "..", "..", "test_files", "freq_save_hess", "BUP_scratch", "HESS"),
-            os.path.join(module_dir, "..", "..", "test_files", "freq_save_hess", "scratch", "HESS"),
+            os.path.join(
+                module_dir,
+                "..",
+                "..",
+                "test_files",
+                "freq_save_hess",
+                "BUP_scratch",
+                "HESS",
+            ),
+            os.path.join(
+                module_dir,
+                "..",
+                "..",
+                "test_files",
+                "freq_save_hess",
+                "scratch",
+                "HESS",
+            ),
         )
         super().setUp(lpad=False)
 
     def test_parse_hess(self):
-        my_calc_dir = os.path.join(module_dir, "..", "..", "test_files","freq_save_hess")
+        my_calc_dir = os.path.join(
+            module_dir, "..", "..", "test_files", "freq_save_hess"
+        )
         ft = QChemToDb(calc_dir=my_calc_dir, parse_hess_file=True)
         ft.run_task({})
-        task_doc = loadfn(os.path.join(my_calc_dir,"task.json"))
+        task_doc = loadfn(os.path.join(my_calc_dir, "task.json"))
         self.assertEqual(task_doc["output"]["final_energy"], -151.3244603665)
-        self.assertEqual(task_doc["output"]["hess_data"]["scratch/132.0"][0],0.12636293260949633)
-        self.assertEqual(task_doc["output"]["hess_data"]["scratch/132.0"][-2],-0.2025032138024329)
-        self.assertEqual(task_doc["output"]["hess_data"]["scratch/HESS"][-2], ' -0.175476533300377      -0.202503213802433       0.205623571433770     \n')
+        self.assertEqual(
+            task_doc["output"]["hess_data"]["scratch/132.0"][0], 0.12636293260949633
+        )
+        self.assertEqual(
+            task_doc["output"]["hess_data"]["scratch/132.0"][-2], -0.2025032138024329
+        )
+        self.assertEqual(
+            task_doc["output"]["hess_data"]["scratch/HESS"][-2],
+            " -0.175476533300377      -0.202503213802433       0.205623571433770     \n",
+        )
         os.remove(os.path.join(my_calc_dir, "task.json"))
 
     def tearDown(self):
         pass
-
-if __name__ == "__main__":
-    unittest.main()

atomate/qchem/firetasks/tests/test_run_calc.py

@@ -1,6 +1,5 @@
 import os
 import shutil
-import unittest
 
 try:
     from unittest.mock import patch
@@ -545,7 +544,9 @@ def test_RunQChemFake(self):
         for key in ref_out:
             if key == "dipoles":
                 self.assertEqual(ref_out[key]["total"], this_out[key]["total"])
-                np.testing.assert_array_equal(ref_out[key]["dipole"], this_out[key]["dipole"])
+                np.testing.assert_array_equal(
+                    ref_out[key]["dipole"], this_out[key]["dipole"]
+                )
             else:
                 try:
                     self.assertEqual(ref_out[key], this_out[key])
@@ -556,7 +557,3 @@ def test_RunQChemFake(self):
         ):
             self.assertEqual(os.path.isfile(filename), True)
         os.chdir(module_dir)
-
-
-if __name__ == "__main__":
-    unittest.main()

atomate/qchem/firetasks/tests/test_write_inputs.py

@@ -1,6 +1,5 @@
 import os
 import shutil
-import unittest
 
 from pymatgen.core import Molecule
 from pymatgen.io.qchem.inputs import QCInput
@@ -21,7 +20,6 @@
 class TestWriteInputQChem(AtomateTest):
     @classmethod
     def setUpClass(cls):
-
         co_species = ["C", "O"]
         co_coords = [[0.0, 0.0, 0.0], [1.3, 0.0, 0.0]]
         cls.co_mol = Molecule(co_species, co_coords)
@@ -191,7 +189,3 @@ def test_write_custom_input(self):
         test_dict = QCInput.from_file("mol.qin").as_dict()
         for k, v in self.co_opt_diff_in.as_dict().items():
             self.assertEqual(v, test_dict[k])
-
-
-if __name__ == "__main__":
-    unittest.main()