Write QE POS file at the end of abiml md

abipy/ml/aseml.py

@@ -1763,6 +1763,12 @@ def run(self) -> None:
 
         md.run(steps=self.steps)
 
+        # Convert ASE trajectory file to QE POS file.
+        write_qe_pos = True
+        if write_qe_pos:
+            pos_filepath = self.get_path("md.pos", "QE POS file")
+            traj_to_qepos(traj_file, pos_filepath)
+
         #trajectory = read(traj_file, index=":")
         #write_vasp_xdatcar(workdir / "XDATCAR", trajectory,
         #                   label=f"xdatcar with relaxation generated by {self.__class__.__name__}")
@@ -2589,7 +2595,7 @@ def traj_to_qepos(traj_filepath: str, pos_filepath: str) -> None:
         traj_filepath: Name of ASE trajectory file
         pos_filepath: Name of output POS file.
     """
-    traj = Trajectory(traj_filepath)
+    traj = Trajectory(str(traj_filepath))
     nStepsTraj = len(traj)
     nAtoms = len(traj[0])
     #print(nStepsTraj)