tests: Apply suggestions from code review

Co-authored-by: Alexander Reinauer <[email protected]>

testsuite/python/dawaanr-and-bh-gpu.py

@@ -92,9 +92,6 @@ def test(self):
             self.system.actors.add(bh_gpu)
             self.system.integrator.run(steps=0, recalc_forces=True)
 
-            bhgpu_f = []
-            bhgpu_t = []
-
             bhgpu_f = np.copy(self.system.part[:].f)
             bhgpu_t = np.copy(self.system.part[:].torque_lab)
             bhgpu_e = self.system.analysis.energy()["total"]

testsuite/python/field_test.py

@@ -14,11 +14,11 @@
 #
 # You should have received a copy of the GNU General Public License
 # along with this program.  If not, see <http://www.gnu.org/licenses/>.
-from itertools import product
 
 import unittest as ut
 import unittest_decorators as utx
 import numpy as np
+import itertools
 
 import espressomd
 from espressomd import constraints
@@ -167,7 +167,7 @@ def test_potential_field(self):
         with self.assertRaisesRegex(RuntimeError, 'Parameter particle_scales is read-only'):
             F.particle_scales = {0: 0.0}
 
-        for i in product(*map(range, 3 * [10])):
+        for i in itertools.product(*map(range, 3 * [10])):
             x = (h * i)
             f_val = F.call_method("_eval_field", x=x)
             np.testing.assert_allclose(f_val, self.potential(x), rtol=1e-3)
@@ -194,7 +194,7 @@ def test_electric_potential_field(self):
 
         self.system.constraints.add(F)
 
-        for i in product(*map(range, 3 * [10])):
+        for i in itertools.product(*map(range, 3 * [10])):
             x = (h * i)
             f_val = F.call_method("_eval_field", x=x)
             np.testing.assert_allclose(f_val, self.potential(x), rtol=1e-3)
@@ -226,7 +226,7 @@ def test_force_field(self):
         with self.assertRaisesRegex(RuntimeError, 'Parameter particle_scales is read-only'):
             F.particle_scales = {0: 0.0}
 
-        for i in product(*map(range, 3 * [10])):
+        for i in itertools.product(*map(range, 3 * [10])):
             x = (h * i)
             f_val = np.array(F.call_method("_eval_field", x=x))
             np.testing.assert_allclose(f_val, self.force(x))
@@ -252,7 +252,7 @@ def test_flow_field(self):
         with self.assertRaisesRegex(RuntimeError, 'Parameter gamma is read-only'):
             F.gamma = 2.0
 
-        for i in product(*map(range, 3 * [10])):
+        for i in itertools.product(*map(range, 3 * [10])):
             x = (h * i)
             f_val = np.array(F.call_method("_eval_field", x=x))
             np.testing.assert_allclose(f_val, self.force(x))

testsuite/python/interactions_bonded.py

@@ -41,8 +41,8 @@ def setUp(self):
         self.system.cell_system.skin = 0.4
         self.system.time_step = .2
 
-        self.system.part.add(id=0, pos=self.start_pos, type=0)
-        self.system.part.add(id=1, pos=self.start_pos, type=0)
+        self.system.part.add(pos=self.start_pos, type=0)
+        self.system.part.add(pos=self.start_pos, type=0)
 
     def tearDown(self):
         self.system.part.clear()

testsuite/python/interactions_bonded_interface.py

@@ -26,8 +26,8 @@
 class ParticleProperties(ut.TestCase):
     system = espressomd.System(box_l=[20.0, 20.0, 20.0])
 
-    # Particle id to work on
-    system.part.add(id=17, pos=(0, 0, 0))
+    # Particle to work on
+    system.part.add(pos=(0, 0, 0))
 
     def bondsMatch(self, inType, outBond, inParams, outParams, msg_long):
         """Check, if the bond type set and gotten back as well as the bond

testsuite/python/interactions_dihedral.py

@@ -92,10 +92,7 @@ def setUp(self):
         self.system.cell_system.skin = 0.4
         self.system.time_step = .1
 
-        self.system.part.add(pos=self.start_pos, type=0)
-        self.system.part.add(pos=self.start_pos, type=0)
-        self.system.part.add(pos=self.start_pos, type=0)
-        self.system.part.add(pos=self.start_pos, type=0)
+        self.system.part.add(pos=4 * [self.start_pos], type=4 * [0])
 
     def tearDown(self):
         self.system.part.clear()

testsuite/python/lb_boundary.py

@@ -20,7 +20,7 @@
 import espressomd.lb
 import espressomd.shapes
 import espressomd.lbboundaries
-from itertools import product
+import itertools
 
 
 class LBBoundariesBase:
@@ -79,17 +79,17 @@ def test_clear(self):
     def check_boundary_flags(self, boundarynumbers):
         rng = range(20)
 
-        for i in product(range(0, 5), rng, rng):
+        for i in itertools.product(range(0, 5), rng, rng):
             self.assertEqual(self.lbf[i].boundary, boundarynumbers[0])
 
-        for i in product(range(5, 15), rng, rng):
+        for i in itertools.product(range(5, 15), rng, rng):
             self.assertEqual(self.lbf[i].boundary, boundarynumbers[1])
 
-        for i in product(range(15, 20), rng, rng):
+        for i in itertools.product(range(15, 20), rng, rng):
             self.assertEqual(self.lbf[i].boundary, boundarynumbers[2])
 
         self.system.lbboundaries.clear()
-        for i in product(rng, rng, rng):
+        for i in itertools.product(rng, rng, rng):
             self.assertEqual(self.lbf[i].boundary, 0)
 
     def test_boundary_flags(self):

testsuite/python/lb_switch.py

@@ -19,7 +19,7 @@
 import numpy as np
 import espressomd
 import espressomd.lb
-from itertools import product
+import itertools
 
 
 @utx.skipIfMissingFeatures(["EXTERNAL_FORCES"])
@@ -67,7 +67,7 @@ def switch_test(self, GPU=False):
         system.actors.add(lb_fluid_2)
         system.thermostat.set_lb(LB_fluid=lb_fluid_2, gamma=friction_2)
 
-        for pid in product(range(5), range(5), range(5)):
+        for pid in itertools.product(range(5), repeat=3):
             np.testing.assert_allclose(
                 np.copy(lb_fluid_2[pid].velocity), np.zeros((3,)))
 

testsuite/python/mmm1d.py

@@ -68,7 +68,7 @@ def test_energy(self):
     def test_with_analytical_result(self, prefactor=1.0, accuracy=1e-4):
         self.system.part.clear()
         p = self.system.part.add(pos=[0, 0, 0], q=1)
-        _ = self.system.part.add(pos=[0, 0, 1], q=1)
+        self.system.part.add(pos=[0, 0, 1], q=1)
 
         self.system.integrator.run(steps=0)
         f_measured = p.f

testsuite/python/pair_criteria.py

@@ -33,9 +33,8 @@ class PairCriteria(ut.TestCase):
     es.bonded_inter.add(f1)
     f2 = FeneBond(k=1, d_r_max=0.05)
     es.bonded_inter.add(f2)
-    es.part.add(pos=(0, 0, 0))
-    es.part.add(pos=(0.91, 0, 0))
-    p1, p2 = es.part[:]
+    p1 = es.part.add(pos=(0, 0, 0))
+    p2 = es.part.add(pos=(0.91, 0, 0))
     epsilon = 1E-8
 
     def test_distance_crit_periodic(self):

testsuite/python/rdf.py

@@ -107,12 +107,9 @@ def test_mixed(self):
     def test_rdf_interface(self):
         # test setters and getters
         s = self.s
-        s.part.add(pos=[0, 0, 0], type=0)
-        s.part.add(pos=[0, 0, 0], type=1)
-        s.part.add(pos=[0, 0, 0], type=0)
-        s.part.add(pos=[0, 0, 0], type=1)
-        pids1 = [s.part[:].id[0]]
-        pids2 = [s.part[:].id[1]]
+        s.part.add(pos=4 * [(0, 0, 0)], type=[0, 1, 0, 1])
+        pids1 = s.part[:].id[0::2]
+        pids2 = s.part[:].id[1::2]
         observable = espressomd.observables.RDF(ids1=pids1, ids2=pids2,
                                                 min_r=1, max_r=2, n_r_bins=3)
         # check pids

testsuite/python/rotation_per_particle.py

@@ -20,6 +20,7 @@
 import unittest_decorators as utx
 import espressomd
 import numpy as np
+import itertools
 
 
 @utx.skipIfMissingFeatures("ROTATION")
@@ -36,17 +37,15 @@ def test_langevin(self):
            thermalized"""
         s = self.s
         s.thermostat.set_langevin(gamma=1, kT=1, seed=42)
-        for x in (False, True):
-            for y in (False, True):
-                for z in (False, True):
-                    s.part.clear()
-                    p = s.part.add(pos=(0, 0, 0), rotation=(x, y, z),
-                                   quat=(1, 0, 0, 0), omega_body=(0, 0, 0),
-                                   torque_lab=(0, 0, 0))
-                    s.integrator.run(500)
-                    self.validate(p, x, 0)
-                    self.validate(p, y, 1)
-                    self.validate(p, z, 2)
+        for rot_x, rot_y, rot_z in itertools.product((False, True), repeat=3):
+            p = s.part.add(pos=(0, 0, 0), rotation=(rot_x, rot_y, rot_z),
+                           quat=(1, 0, 0, 0), omega_body=(0, 0, 0),
+                           torque_lab=(0, 0, 0))
+            s.integrator.run(500)
+            self.validate(p, rot_x, 0)
+            self.validate(p, rot_y, 1)
+            self.validate(p, rot_z, 2)
+            s.part.clear()
 
     def validate(self, p, rotate, coord):
         if rotate:
@@ -72,9 +71,7 @@ def test_axes_changes(self):
             rot[direction] = 1
             p.rotation = rot
 
-            s.integrator.run(30)
-
-            s.integrator.run(100)
+            s.integrator.run(130)
 
             # Check other axes:
             for axis in [1, 0, 0], [0, 1, 0], [0, 0, 1]:

testsuite/python/rotational_inertia.py

@@ -54,11 +54,10 @@ def test_stability(self):
 
         tol = 4E-3
         # Anisotropic inertial moment. Stable axes correspond to J[1] and J[2].
-        # The unstable axis corresponds to J[0]. These values relation is J[1]
-        # < J[0] < J[2].
-        J = np.array([5, 0.5, 18.5])
+        # The unstable axis corresponds to J[0]. These values relation is
+        # J[1] < J[0] < J[2].
+        p.rinertia = [5, 0.5, 18.5]
 
-        p.rinertia = J[:]
         # Validation of J[1] stability
         # ----------------------------
         self.system.time_step = 0.0006