Merge pull request #10 from maximilian-tech/Fix_string_compare_and_nu…

…mpy_value_extraction Fix wrong string compare and deprecated numpy array value extraction …
MolSSI-Education · Nov 7, 2023 · 7bb1d76 · 7bb1d76
2 parents d3c821a + dedd10c
commit 7bb1d76
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Showing 2 changed files with 6 additions and 6 deletions.
diff --git 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
@@ -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: