From 36887d99b5bf04cda6c0fe4075748d8840f94fec Mon Sep 17 00:00:00 2001
From: gmatteo <gmatteo@gmail.com>
Date: Tue, 10 Oct 2023 23:02:20 +0200
Subject: [PATCH] Write QE POS file at the end of abiml md

---
 abipy/ml/aseml.py | 8 +++++++-
 1 file changed, 7 insertions(+), 1 deletion(-)

diff --git a/abipy/ml/aseml.py b/abipy/ml/aseml.py
index 041d63dfd..5edba7edd 100644
--- a/abipy/ml/aseml.py
+++ b/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)