run

#!/bin/bash

CONDA_PREFIX=$(which conda | xargs dirname | xargs dirname)
export CONDA_PREFIX

py310bin="${CONDA_PREFIX}/envs/py3.10/bin"
jupyter(){ "${py310bin}/jupyter-nbconvert" --theme=dark --execute --to notebook --inplace "$1"; }
module(){ "${py310bin}/python" -m "$@"; }

f() {
  case "$1" in
    pack)
      tar cf - data | split -b 99M - data.tz.
      ;;
    configure)
      f git-submodules
      f create-conda-envs
      f gunzip
      cat data.tz.* | tar xf -
      ;;
    create-conda-envs)
      conda env create -f https://raw.githubusercontent.com/MolecularAI/aizynthfinder/master/env-users.yml
      conda env create -f conda_scorers.yml
      conda env create -f conda_py3.10.yml
      ;;
    main)
      shift
      module main.main "$@"
      ;;
    test)
      module main.test
      ;;
    format)
      "${py310bin}/black" ./**/*.py
      "${py310bin}/isort" ./**/*.py
      ;;
    gunzip)
      gzip -dk results/db.sqlite.gz
      ;;
    pre-commit)
      for NAME in db scorers; do
        if [ -f results/$NAME.sqlite ]; then
          gzip -f9k results/$NAME.sqlite
          ls -s1h results/$NAME.sqlite* || :
          git add results/$NAME.sqlite.gz
        fi
      done
      for PYFILE in $(git diff-index --cached --name-only HEAD | grep '.py$'); do
        if [ -f "$PYFILE" ]; then
          "${py310bin}/black" "$PYFILE"
          "${py310bin}/isort" "$PYFILE"
          git add "$PYFILE"
        fi
      done
      ;;
    jupyter)
      jupyter stats.ipynb
      jupyter stats_selected.ipynb
      ;;
    git-submodules)
      git submodule update --init --recursive
      ;;
    conda)
      conda env update --name py3.10 --file conda_py3.10.yml --prune
      conda env update --name scorers --file conda_scorers.yml --prune
      ;;
    clean)
      rm results/db.sqlite
  esac
}

f "$@"