From dedd10c4392d05340688bd76a3a0e3e622e5d880 Mon Sep 17 00:00:00 2001
From: Maximilian Sander <55374514+maximilian-tech@users.noreply.github.com>
Date: Tue, 31 Oct 2023 23:51:57 +0100
Subject: [PATCH] Fix wrong string compare and deprecated numpy array value
 extraction (Since nimpy 1.25)

---
 examples/mpi4py/example3/example3.py       | 6 +++---
 examples/mpi4py/example3/final/example3.py | 6 +++---
 2 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/examples/mpi4py/example3/example3.py b/examples/mpi4py/example3/example3.py
index 5dbb8d2..69c9df1 100644
--- a/examples/mpi4py/example3/example3.py
+++ b/examples/mpi4py/example3/example3.py
@@ -40,12 +40,12 @@ def generate_initial_state(method='random', file_name=None, num_particles=None,
     """
 
 
-    if method is 'random':
+    if method == 'random':
 
         np.random.seed(seed=1)
         coordinates = (0.5 - np.random.rand(num_particles, 3)) * box_length
 
-    elif method is 'file':
+    elif method == 'file':
 
         coordinates = np.loadtxt(file_name, skiprows=2, usecols=(1,2,3))
 
@@ -320,7 +320,7 @@ def main():
 
         total_energy = (total_pair_energy + tail_correction) / num_particles
 
-        energy_array[i_step] = total_energy
+        energy_array[i_step] = total_energy.item()
 
         if np.mod(i_step + 1, freq) == 0:
             if my_rank == 0:
diff --git a/examples/mpi4py/example3/final/example3.py b/examples/mpi4py/example3/final/example3.py
index 53c5b86..206f190 100644
--- a/examples/mpi4py/example3/final/example3.py
+++ b/examples/mpi4py/example3/final/example3.py
@@ -40,12 +40,12 @@ def generate_initial_state(method='random', file_name=None, num_particles=None,
     """
 
 
-    if method is 'random':
+    if method == 'random':
 
         np.random.seed(seed=1)
         coordinates = (0.5 - np.random.rand(num_particles, 3)) * box_length
 
-    elif method is 'file':
+    elif method == 'file':
 
         coordinates = np.loadtxt(file_name, skiprows=2, usecols=(1,2,3))
 
@@ -342,7 +342,7 @@ def main():
 
             total_energy = (total_pair_energy + tail_correction) / num_particles
 
-            energy_array[i_step] = total_energy
+            energy_array[i_step] = total_energy.item()
 
             if np.mod(i_step + 1, freq) == 0: