samples: Reduce Gibbs Ensembe code complexity

samples/gibbs_ensemble/create_fits.py

@@ -51,7 +51,7 @@
 )
 
 # Warmup length to skip at beginning
-WARMUP_LENGTH = int(3e3)
+WARMUP_LENGTH = 3000
 
 # Lists for (unsorted) densities and temperature
 dens_liquid = []
@@ -69,7 +69,7 @@ def autocorr(x):
     """ Compute the normalized autocorrelation function """
     _x = x - np.mean(x)
     return (signal.convolve(
-        _x, _x[::-1], mode='full', method='auto')[(np.size(_x) - 1):]) / (np.sum(_x * _x))
+        _x, _x[::-1], mode='full', method='auto')[(np.size(_x) - 1):]) / np.sum(_x * _x)
 
 
 def relaxation_time(x):
@@ -101,11 +101,8 @@ def rectilinear_law(kT, p_c, A, kT_c):
 for f in args.files:
 
     logging.info("Loading {}...".format(f))
-    try:
-        with gzip.open(f, 'rb') as _f:
-            data = pickle.load(_f)
-    except FileNotFoundError:
-        raise FileNotFoundError("File {} not found.".format(f))
+    with gzip.open(f, 'rb') as _f:
+        data = pickle.load(_f)
 
     kT = data["temperature"]
 

samples/gibbs_ensemble/gibbs_ensemble.py

@@ -148,8 +148,9 @@ def run(self):
             MessageID.END: self.end_simulation
         }
 
+        # callback loop, we can simply terminate the process
+        # via process.terminate() in the parent process
         while True:
-            """ Can be left at while True, we can simply terminate the process via process.terminate() in the parent process """
             # Catch errors during handling
             msg = self.pipe.recv()
 

samples/gibbs_ensemble/run_for_several_kT.sh

@@ -23,7 +23,7 @@ pypresso=../../build/pypresso
 
 if [ ! -e "${pypresso}" ]
 then
-    echo Invalid path to pypresso script: $pypresso
+    echo "Invalid path to pypresso script: ${pypresso}" 1>&2
     exit 1
 fi
 

samples/gibbs_ensemble/run_sim.py

@@ -100,10 +100,7 @@ class Moves(Enum):
 
 # Global number of particles
 GLOBAL_NUM_PART = args.N
-try:
-    assert((GLOBAL_NUM_PART % 2) == 0)
-except AssertionError:
-    raise TypeError("Wrong number of particles, must be even")
+assert (GLOBAL_NUM_PART % 2) == 0, "The number of particles must be even"
 
 # Init particle density
 init_density = args.density
@@ -189,8 +186,7 @@ def diff_energy(self):
         return np.clip((self.energy - self.old_energy), -100 * kT, 100 * kT)
 
     def send_data(self, data):
-        # For debugging
-        #assert(type(data) == list)
+        assert isinstance(data, list)
         logging.debug("Send to {}: {}".format(self.box_name, data))
         self.pipe.send(data)
 
@@ -202,9 +198,7 @@ def recv_data(self):
     def recv_energy(self):
         msg = self.recv_data()
         # Debugging
-        try:
-            assert(msg[0] == MessageID.ENERGY)
-        except BaseException:
+        if msg[0] != MessageID.ENERGY:
             raise ConnectionError(
                 "Error during energy return of {}, got this instead: \n{}".format(
                     self.box_name, msg))
@@ -217,9 +211,7 @@ def validate_info(boxes):
     [box.send_data([MessageID.INFO]) for box in boxes]
     for box in boxes:
         msg = box.pipe.recv()
-        try:
-            assert(msg[0] == MessageID.INFO)
-        except BaseException:
+        if msg[0] != MessageID.INFO:
             raise ConnectionError(
                 "Connection to {} seems to be broken.".format(
                     box.box_name))
@@ -239,10 +231,9 @@ def validate_info(boxes):
 def choose_random_box(boxes):
     """ Choose a box at random (Assumes 2 Clients) """
     random_int = np.random.randint(2)
-    try:
-        assert(boxes[random_int].num_part > 0)
+    if boxes[random_int].num_part > 0:
         return random_int
-    except BaseException:
+    else:
         return (random_int + 1) % 2