Update samples (#3791)

Description of changes:
- Give hints for bulk concentrations in ReactionEnsemble-based samples
- Fix testcase for `lb_profile` (in 4.1.3 also backport 9ec9025)
- Remove infinite loop in the old checkpoint sample (only in 4.1.3, as 1cf4acf)

samples/grand_canonical.py

@@ -43,10 +43,10 @@
 
 parser = argparse.ArgumentParser(epilog=__doc__ + epilog)
 parser.add_argument('cs_bulk', type=float,
-                    help="bulk salt concentration [1/sigma^3]")
+                    help="bulk salt concentration [1/sigma^3], e.g. 1e-3")
 parser.add_argument('excess_chemical_potential', type=float,
-                    help="excess chemical potential [kT] "
-                         "(obtained from Widom's insertion method)")
+                    help="excess chemical potential [kT] (obtained from "
+                         "Widom's insertion method), e.g. -0.36")
 args = parser.parse_args()
 
 # System parameters

samples/lb_profile.py

@@ -71,7 +71,6 @@
 system.integrator.run(n_steps)
 
 lb_fluid_profile = accumulator.get_mean()
-lb_fluid_profile = np.reshape(lb_fluid_profile, (100, 1, 1, 3))
 
 
 def poiseuille_flow(r, R, ext_force_density):

samples/widom_insertion.py

@@ -32,7 +32,7 @@
 
 parser = argparse.ArgumentParser(epilog=__doc__)
 parser.add_argument('cs_bulk', type=float,
-                    help="bulk salt concentration [1/sigma^3]")
+                    help="bulk salt concentration [1/sigma^3], e.g. 1e-3")
 args = parser.parse_args()
 
 # System parameters

testsuite/scripts/samples/CMakeLists.txt

@@ -38,7 +38,7 @@ if(HDF5_FOUND)
 endif()
 sample_test(FILE test_lbf.py SUFFIX cpu)
 sample_test(FILE test_lbf.py SUFFIX gpu LABELS "gpu")
-sample_test(FILE test_lb_profile.py)
+sample_test(FILE test_lb_profile.py LABELS "gpu")
 sample_test(FILE test_lj_liquid_distribution.py)
 sample_test(FILE test_lj_liquid.py)
 sample_test(FILE test_lj_liquid_structurefactor.py)