diff --git a/malada/providers/dftconvergence.py b/malada/providers/dftconvergence.py index 943b976..d1478cd 100644 --- a/malada/providers/dftconvergence.py +++ b/malada/providers/dftconvergence.py @@ -144,7 +144,7 @@ def provide( "Run scripts created, please run via slurm.\n" "Quitting now." ) - quit() + return else: raise Exception("DFT calculations failed.") if self.converged_cutoff is None: @@ -199,7 +199,7 @@ def provide( "Run scripts created, please run via slurm.\n" "Quitting now." ) - quit() + return else: raise Exception("DFT calculations failed.") diff --git a/malada/providers/md.py b/malada/providers/md.py index 8f15483..bbd43b2 100644 --- a/malada/providers/md.py +++ b/malada/providers/md.py @@ -126,7 +126,7 @@ def provide( if self.parameters.run_system == "slurm_creator": print("Created run scripts. Please run via slurm.") print("Quitting...") - quit() + return else: folder_to_parse = self.external_run_folder diff --git a/malada/providers/supercell.py b/malada/providers/supercell.py index 887bdae..5d20e3e 100644 --- a/malada/providers/supercell.py +++ b/malada/providers/supercell.py @@ -72,7 +72,6 @@ def provide(self, provider_path, cif_file): self.supercell_file, super_cell, format="vasp", - long_format=True, ) else: copyfile(self.external_supercell_file, self.supercell_file)