From cae2d3804714927e326f55c0f5c8e44d6763e3b2 Mon Sep 17 00:00:00 2001 From: finlayclark Date: Wed, 12 Jun 2024 21:15:21 +0100 Subject: [PATCH] Do not delete mbar output files by default --- a3fe/analyse/mbar.py | 4 ++-- a3fe/analyse/process_grads.py | 1 + 2 files changed, 3 insertions(+), 2 deletions(-) diff --git a/a3fe/analyse/mbar.py b/a3fe/analyse/mbar.py index 82df288..20965da 100644 --- 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 index bd58207..d7c2c51 100644 --- 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, ) )