Merge pull request #166 from pyiron/velocities

Implement interactive_velocities_getter()
pyiron · Dec 9, 2023 · a29f5c0 · a29f5c0
2 parents 76f7289 + 465d6b1
commit a29f5c0
Showing 1 changed file with 9 additions and 0 deletions.
diff --git a/pylammpsmpi/wrapper/ase.py b/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()