Merge pull request #166 from pyiron/velocities

Implement interactive_velocities_getter()

Author: jan-janssen

pylammpsmpi/wrapper/ase.py

@@ -342,6 +342,15 @@ def interactive_stress_getter(self, enable_stress_computation=True):
  ss = np.einsum("nij,kj->nik", ss, self._prism.R)
  return ss
 
+ def interactive_velocities_getter(self):
+ velocity = np.reshape(
+ np.array(self._interactive_library.gather_atoms("v", 1, 3)),
+ (len(self._structure), 3),
+ )
+ if _check_ortho_prism(prism=self._prism):
+ velocity = np.matmul(velocity, self._prism.R.T)
+ return velocity
+
  def close(self):
  if self._interactive_library is not None:
  self._interactive_library.close()