Modules

• script_maker2000.cli
  • enable_profiling()
  • extract_zipfile()
  • find_json_files()
  • load_and_update_config()
  • open_browser()
  • prepare_extract_path()
  • update_mol_json()
• script_maker2000.crest
  • CrestModule
    • CrestModule.check_result_integrity()
    • CrestModule.create_slurm_script()
    • CrestModule.run_job()
• script_maker2000.files
  • add_dir_to_config()
  • add_premade_config()
  • automatic_ressource_allocation()
  • change_entry_in_batch_config()
  • check_config()
  • check_dir_in_batch_config()
  • check_input_files()
  • collect_input_files()
  • collect_results_()
  • collect_xyz_files_to_dict()
  • create_working_dir_structure()
  • open_dir_in_explorer()
  • read_batch_config_file()
  • read_config()
  • read_mol_input_json()
  • read_premade_config()
  • remove_premade_config()
  • replace_empty_with_empty_string()
  • return_user_config_dir()
• script_maker2000.orca
  • OrcaModule
    • OrcaModule.check_job_status()
    • OrcaModule.collect_results()
    • OrcaModule.create_orca_input_files()
    • OrcaModule.create_slurm_scripts()
    • OrcaModule.prepare_jobs()
    • OrcaModule.prepare_slurm_script()
    • OrcaModule.read_xyzs()
    • OrcaModule.restart_jobs()
    • OrcaModule.run_job()
    • OrcaModule.write_orca_scripts()
• script_maker2000.slurm
  • Slurm_Script
    • Slurm_Script.ceate_slurm_config()
    • Slurm_Script.submit_slurm_script()
• script_maker2000.template
  • TemplateModule
    • TemplateModule.check_job_status()
    • TemplateModule.collect_results()
    • TemplateModule.create_internal_config()
    • TemplateModule.create_slurm_scripts()
    • TemplateModule.prepare_jobs()
    • TemplateModule.restart_jobs()
    • TemplateModule.run_job()