From 715f07392d0812cb5bfe9b9f8d2a6b08aa49b820 Mon Sep 17 00:00:00 2001 From: Pablo Martinez-Bulit Date: Thu, 4 Jul 2024 10:51:35 +0100 Subject: [PATCH 1/2] Minor edits to output paths NO_JIRA --- hbp.py | 3 +++ .../Command_prompt_MOF_solvent_removal.py | 5 ++++- 2 files changed, 7 insertions(+), 1 deletion(-) create mode 100644 hbp.py diff --git a/hbp.py b/hbp.py new file mode 100644 index 0000000..75003e2 --- /dev/null +++ b/hbp.py @@ -0,0 +1,3 @@ +# Created by Pablo Martinez-Bulit on 06/06/2024 +# The Cambridge Crystallographic Data Centre +# pbulit@ccdc.cam.ac.uk \ No newline at end of file diff --git a/scripts/mof_solvent_removal_2017_chem_mater_publication/Command_prompt_MOF_solvent_removal.py b/scripts/mof_solvent_removal_2017_chem_mater_publication/Command_prompt_MOF_solvent_removal.py index 947a7e8..5ed1121 100644 --- a/scripts/mof_solvent_removal_2017_chem_mater_publication/Command_prompt_MOF_solvent_removal.py +++ b/scripts/mof_solvent_removal_2017_chem_mater_publication/Command_prompt_MOF_solvent_removal.py @@ -45,7 +45,10 @@ args = arg_handler.parse_args() if not args.output_directory: - args.output_directory = os.path.dirname(args.input_file) + args.output_directory = os.path.abspath(os.path.dirname(args.input_file)) + +if not os.path.exists(args.output_directory): + os.makedirs(args.output_directory) # Define the solvent smiles patterns if not args.solvent_file: From f7b64014ddb31e97375b98fa36e384f69e447e91 Mon Sep 17 00:00:00 2001 From: Pablo Martinez-Bulit Date: Thu, 4 Jul 2024 10:56:12 +0100 Subject: [PATCH 2/2] minor edits to output paths NO_JIRA --- hbp.py | 3 --- 1 file changed, 3 deletions(-) delete mode 100644 hbp.py diff --git a/hbp.py b/hbp.py deleted file mode 100644 index 75003e2..0000000 --- a/hbp.py +++ /dev/null @@ -1,3 +0,0 @@ -# Created by Pablo Martinez-Bulit on 06/06/2024 -# The Cambridge Crystallographic Data Centre -# pbulit@ccdc.cam.ac.uk \ No newline at end of file