Index

A

add_dir_to_config() (in module script_maker2000.files)

add_premade_config() (in module script_maker2000.files) automatic_ressource_allocation() (in module script_maker2000.files)

B

built-in function collect_input_files() collect_results() config_creator() return_batch_config() start_config() start_zip()

C

ceate_slurm_config() (script_maker2000.slurm.Slurm_Script method) change_entry_in_batch_config() (in module script_maker2000.files) check_config() (in module script_maker2000.files) check_dir_in_batch_config() (in module script_maker2000.files) check_input_files() (in module script_maker2000.files) check_job_status() (script_maker2000.orca.OrcaModule class method) (script_maker2000.template.TemplateModule class method) check_result_integrity() (script_maker2000.crest.CrestModule class method) collect_input_files() built-in function collect_input_files() (in module script_maker2000.files) collect_results() built-in function

collect_results() (script_maker2000.orca.OrcaModule class method) (script_maker2000.template.TemplateModule class method) collect_results_() (in module script_maker2000.files) collect_xyz_files_to_dict() (in module script_maker2000.files) config_creator() built-in function create_internal_config() (script_maker2000.template.TemplateModule method) create_orca_input_files() (script_maker2000.orca.OrcaModule method) create_slurm_script() (script_maker2000.crest.CrestModule method) create_slurm_scripts() (script_maker2000.orca.OrcaModule method) (script_maker2000.template.TemplateModule method) create_working_dir_structure() (in module script_maker2000.files) CrestModule (class in script_maker2000.crest)

E

enable_profiling() (in module script_maker2000.cli)

extract_zipfile() (in module script_maker2000.cli)

F

find_json_files() (in module script_maker2000.cli)

L

load_and_update_config() (in module script_maker2000.cli)

M

module script_maker2000.cli script_maker2000.crest script_maker2000.files script_maker2000.orca script_maker2000.slurm script_maker2000.template

O

open_browser() (in module script_maker2000.cli)

open_dir_in_explorer() (in module script_maker2000.files) OrcaModule (class in script_maker2000.orca)

P

prepare_extract_path() (in module script_maker2000.cli) prepare_jobs() (script_maker2000.orca.OrcaModule method) (script_maker2000.template.TemplateModule method)

prepare_slurm_script() (script_maker2000.orca.OrcaModule method)

R

read_batch_config_file() (in module script_maker2000.files) read_config() (in module script_maker2000.files) read_mol_input_json() (in module script_maker2000.files) read_premade_config() (in module script_maker2000.files) read_xyzs() (script_maker2000.orca.OrcaModule method) remove_premade_config() (in module script_maker2000.files) replace_empty_with_empty_string() (in module script_maker2000.files)

restart_jobs() (script_maker2000.orca.OrcaModule method) (script_maker2000.template.TemplateModule method) return_batch_config() built-in function return_user_config_dir() (in module script_maker2000.files) run_job() (script_maker2000.crest.CrestModule method) (script_maker2000.orca.OrcaModule method) (script_maker2000.template.TemplateModule method)

S

script_maker2000.cli module script_maker2000.crest module script_maker2000.files module script_maker2000.orca module script_maker2000.slurm module

script_maker2000.template module Slurm_Script (class in script_maker2000.slurm) start_config() built-in function start_zip() built-in function submit_slurm_script() (script_maker2000.slurm.Slurm_Script method)

T

TemplateModule (class in script_maker2000.template)

U

update_mol_json() (in module script_maker2000.cli)

W

write_orca_scripts() (script_maker2000.orca.OrcaModule method)