Do not delete mbar output files by default

michellab · Jun 12, 2024 · cae2d38 · cae2d38
1 parent d032bf1
commit cae2d38
Show file tree

Hide file tree

Showing 2 changed files with 3 additions and 2 deletions.
diff --git a/a3fe/analyse/mbar.py b/a3fe/analyse/mbar.py
@@ -253,7 +253,7 @@ def collect_mbar_slurm(
     jobs: _List[_Job],
     mbar_out_files: _List[str],
     virtual_queue: _VirtualQueue,
-    delete_outfiles: bool = True,
+    delete_outfiles: bool = False,
     tmp_simfiles: _List[str] = [],
 ) -> _Tuple[_np.ndarray, _np.ndarray, _List[str], _Dict[str, _Dict[str, _np.ndarray]]]:
     """
@@ -271,7 +271,7 @@ def collect_mbar_slurm(
         The paths to the MBAR
     virtual_queue : VirtualQueue
         The virtual queue to submit the MBAR jobs to.
-    delete_outfiles : bool, Optional, default: True
+    delete_outfiles : bool, Optional, default: False
         Whether to delete the MBAR analysis output files after the free
         energy change and errors have been extracted.
     tmp_simfiles : List[str], Optional, default: []

diff --git a/a3fe/analyse/process_grads.py b/a3fe/analyse/process_grads.py
@@ -765,6 +765,7 @@ def get_time_series_multiwindow_mbar(
                     mbar_out_files=mbar_outfiles,
                     virtual_queue=lambda_windows[0].virtual_queue,
                     tmp_simfiles=tmp_simfiles,
+                    delete_outfiles=True,
                 )
             )