.PHONY: init clean format ################################################################################# # GLOBALS # ################################################################################# # Set the project directory PROJECT_DIR := $(shell dirname $(realpath $(lastword $(MAKEFILE_LIST)))) # Set conda/mamba binary, mamba if available, conda otherwise CONDA_BINARY := $(shell command -v mamba || command -v conda) ################################################################################# # COMMANDS # ################################################################################# ## Delete all compiled Python files clean: find . -type f -name "*.py[co]" -delete find . -type d -name "__pycache__" -delete ## Format src directory using black format: ruff format . ruff check --fix . _github_token_error: @echo "==============================================================================="; \ echo "Error: Environment variables GITHUB_USER and GITHUB_TOKEN must be set."; \ echo ""; \ echo "You need to set the environment variables GITHUB_USER and GITHUB_TOKEN."; \ echo "You can create a personal access token on GitHub at:"; \ echo " https://github.com/settings/tokens"; \ echo ""; \ echo "For more info see: https://docs.github.com/en/authentication/keeping-your-account-and-data-secure/managing-your-personal-access-tokens#creating-a-personal-access-token-classic"; \ echo ""; \ echo "To expose these variables, you can use:"; \ echo "export GITHUB_USER="; \ echo "export GITHUB_TOKEN="; \ echo ""; \ echo "It is recommended that you set these tokens in your .bashrc or .zshrc file for future use."; \ echo "==============================================================================="; exit 1; _check_conda: @echo "... checking if conda/mamba is installed" @command -v $(CONDA_BINARY) >/dev/null 2>&1 || { \ echo "Error: Conda/mamba is not installed or not found in PATH" >&2; \ exit 1; \ } @echo "... found conda executable: $(CONDA_BINARY)" _check_tokens: @echo "... checking if GITHUB_USER and GITHUB_TOKEN are set" @if [ -z "$(GITHUB_USER)" ] || [ -z "$(GITHUB_TOKEN)" ]; then \ $(MAKE) _github_token_error; \ fi @echo "... found GITHUB_USER ($(GITHUB_USER)) and GITHUB_TOKEN." ## Create a new conda environment and install modelhub env: @echo "Creating modelhub conda environment: modelhub" @$(MAKE) --no-print-directory _check_tokens @$(MAKE) --no-print-directory _check_conda @$(CONDA_BINARY) env create -n modelhub --file environment.yaml @conda init @conda activate modelhub @pip install -e ".[dev]" @python -m biotite.setup_ccd ## Install modelhub locally into the current environment install: # Install the conda requirements in the current activated environment $(CONDA_BINARY) env update --file environment.yaml # Install the pip requirements in the current activated environment @pip install -e ".[dev]" @python -m biotite.setup_ccd ## Build the apptainer image base_apptainer: $(eval DATE := $(shell date +%Y-%m-%d)) bash ./scripts/build_base_apptainer.sh # Set INSTALL_PROJECT to true to install modelhub within the apptainer (much slower) # e.g., `make INSTALL_PROJECT=true freeze_apptainer` or `make freeze_apptainer INSTALL_PROJECT=true` INSTALL_PROJECT ?= false freeze_apptainer: $(eval DATE := $(shell date +%Y-%m-%d)) bash ./scripts/freeze_apptainer.sh $(INSTALL_PROJECT) ## Run pytest and generate coverage report test: pytest --cov=modelhub --cov-report=term-missing --cov-report=html --cov-report=xml tests -m "not very_slow" ## Run the contribute script to set you up for contributing to modelhub contribute: @sh scripts/contribute.sh ################################################################################# # Self Documenting Commands # ################################################################################# .DEFAULT_GOAL := help # Inspired by # sed script explained: # /^##/: # * save line in hold space # * purge line # * Loop: # * append newline + line to hold space # * go to next line # * if line starts with doc comment, strip comment character off and loop # * remove target prerequisites # * append hold space (+ newline) to line # * replace newline plus comments by `---` # * print line # Separate expressions are necessary because labels cannot be delimited by # semicolon; see .PHONY: help help: @echo "$$(tput bold)Available rules:$$(tput sgr0)" @echo @sed -n -e "/^## / { \ h; \ s/.*//; \ :doc" \ -e "H; \ n; \ s/^## //; \ t doc" \ -e "s/:.*//; \ G; \ s/\\n## /---/; \ s/\\n/ /g; \ p; \ }" ${MAKEFILE_LIST} \ | LC_ALL='C' sort --ignore-case \ | awk -F '---' \ -v ncol=$$(tput cols) \ -v indent=19 \ -v col_on="$$(tput setaf 6)" \ -v col_off="$$(tput sgr0)" \ '{ \ printf "%s%*s%s ", col_on, -indent, $$1, col_off; \ n = split($$2, words, " "); \ line_length = ncol - indent; \ for (i = 1; i <= n; i++) { \ line_length -= length(words[i]) + 1; \ if (line_length <= 0) { \ line_length = ncol - indent - length(words[i]) - 1; \ printf "\n%*s ", -indent, " "; \ } \ printf "%s ", words[i]; \ } \ printf "\n"; \ }' \ | more $(shell test $(shell uname) = Darwin && echo '--no-init --raw-control-chars')