From a436a721591e28b9252d4e7bb0897b985bf54fdc Mon Sep 17 00:00:00 2001 From: Petr Cagas Date: Mon, 16 Dec 2024 11:41:40 +0100 Subject: [PATCH] 'long_format=True' option is no longer available for the ASE vasp writer. The removal doesn't seem to be changing anything in the produced file. In addition replacing 'quit()' for 'return' in hte dftconvergence and md provider, which seems to be better suited for production code and Jupyter notebooks. --- malada/providers/dftconvergence.py | 4 ++-- malada/providers/md.py | 2 +- malada/providers/supercell.py | 1 - 3 files changed, 3 insertions(+), 4 deletions(-) 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)