From 46f26f0c33e289849cf8810dc26b0231f40ef9c0 Mon Sep 17 00:00:00 2001 From: benoistlaurent Date: Thu, 6 Nov 2025 16:33:52 +0100 Subject: [PATCH 1/5] github actions: first shot --- .github/workflows/python-ci.yml | 27 + Makefile | 114 +++ pyproject.toml | 2 +- uv.lock | 1320 +++++++++++++++++++------------ 4 files changed, 949 insertions(+), 514 deletions(-) create mode 100644 .github/workflows/python-ci.yml create mode 100644 Makefile diff --git a/.github/workflows/python-ci.yml b/.github/workflows/python-ci.yml new file mode 100644 index 0000000..14335f2 --- /dev/null +++ b/.github/workflows/python-ci.yml @@ -0,0 +1,27 @@ +name: Python CI + +on: [push, pull_request] + +jobs: + test: + runs-on: ubuntu-latest + + steps: + - uses: actions/checkout@v5 + + - name: Install uv + uses: astral-sh/setup-uv@v6 + with: + version: "0.9.6" + + - name: Set up Python + run: uv python install + + - name: Install dependencies + run: make update + + - name: Run tests + run: make test + + - name: Lint + run: make lint diff --git a/Makefile b/Makefile new file mode 100644 index 0000000..ab5a797 --- /dev/null +++ b/Makefile @@ -0,0 +1,114 @@ +# PTools Python Library Makefile +# Author: Generated by GitHub Copilot +# Description: Build, test, lint, and development tasks for the PTools library + + +# Default target +.DEFAULT_GOAL := help + +# Colors for output +BLUE := \033[36m +GREEN := \033[32m +YELLOW := \033[33m +RED := \033[31m +RESET := \033[0m + +# Configuration +PACKAGE_NAME := ptools +PYTHON_VERSION := 3.11 +VENV_NAME := .venv +TEST_PATH := tests/ +SRC_PATH := src/ + +# Command shortcuts +UV := uv +RUFF := uv run ruff +TY := uv run ty +PYTEST := uv run pytest + + +.PHONY: help +help: ## Show this help message + @echo "$(BLUE)PTools Python Library$(RESET)" + @echo "Available targets:" + @awk 'BEGIN {FS = ":.*?## "} /^[a-zA-Z_-]+:.*?## / {printf " $(GREEN)%-20s$(RESET) %s\n", $$1, $$2}' $(MAKEFILE_LIST) + +# Environment setup +.PHONY: venv +venv: ## Create a virtual environment using uv + @echo "$(BLUE)Creating virtual environment...$(RESET)" + $(UV) sync + @echo "$(GREEN)Virtual environment created. Activate with: source $(VENV_NAME)/bin/activate$(RESET)" + +.PHONY: install +install: ## Install package dependencies + @echo "$(BLUE)Installing dependencies...$(RESET)" + $(UV) pip install -e . + @echo "$(GREEN)Dependencies installed$(RESET)" + +.PHONY: install-dev +install-dev: ## Install package with development dependencies + @echo "$(BLUE)Installing development dependencies...$(RESET)" + $(UV) pip install -e ".[test,dev]" + @echo "$(GREEN)Development dependencies installed$(RESET)" + +.PHONY: deps +deps: ## Update and sync dependencies + @echo "$(BLUE)Updating dependencies...$(RESET)" + $(UV) lock + $(UV) sync + @echo "$(GREEN)Dependencies updated$(RESET)" + +# Package management +update: ## Update all dependencies to latest versions + @echo "$(BLUE)Updating dependencies...$(RESET)" + $(UV) lock --upgrade + $(UV) sync + @echo "$(GREEN)Dependencies updated$(RESET)" + +.PHONY: build +build: clean ## Build the package + @echo "$(BLUE)Building package...$(RESET)" + $(UV) build + @echo "$(GREEN)Package built successfully$(RESET)" + +# Cleaning tasks +.PHONY: clean +clean: ## Clean build artifacts + @echo "$(BLUE)Cleaning build artifacts...$(RESET)" + rm -rf build/ + rm -rf dist/ + rm -rf *.egg-info/ + rm -rf .pytest_cache/ + rm -rf .mypy_cache/ + rm -rf .ruff_cache/ + find . -type d -name __pycache__ -exec rm -rf {} + + find . -type f -name "*.pyc" -delete + find . -type f -name "*.pyo" -delete + @echo "$(GREEN)Build artifacts cleaned$(RESET)" + +# Testing tasks +.PHONY: test +test: ## Run tests with pytest + @echo "$(BLUE)Running tests...$(RESET)" + $(PYTEST) $(TEST_PATH) + @echo "$(GREEN)Tests completed$(RESET)" + +.PHONY: test-verbose +test-verbose: ## Run tests with verbose output + @echo "$(BLUE)Running tests with verbose output...$(RESET)" + $(PYTEST) $(TEST_PATH) -v -s --tb=long + @echo "$(GREEN)Tests completed$(RESET)" + +# Code quality tasks +lint-check: ## Check if code is properly formatted + @echo "$(BLUE)Running linter...$(RESET)" + $(RUFF) check $(SRC_PATH) $(TEST_PATH) + $(TY) check $(SRC_PATH) + @echo "$(GREEN)Linting completed$(RESET)" + +lint-format: ## Format code with ruff + @echo "$(BLUE)Formatting code...$(RESET)" + $(RUFF) format $(SRC_PATH) $(TEST_PATH) + $(RUFF) check $(SRC_PATH) $(TEST_PATH) --fix + @echo "$(GREEN)Code formatted$(RESET)" diff --git a/pyproject.toml b/pyproject.toml index 43e6978..be099a2 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -22,7 +22,6 @@ grodecoder = "grodecoder.cli:cli" [dependency-groups] dev = [ "icecream>=2.1.4", - "mypy>=1.17.1", "pytest>=8.3.5", "ruff>=0.11.2", "types-requests>=2.32.4.20250809", @@ -32,6 +31,7 @@ dev = [ "requests>=2.32.3", "streamlit>=1.44.0", "watchdog>=6.0.0", + "ty>=0.0.1a25", ] [tool.ruff] diff --git a/uv.lock b/uv.lock index c0b606d..61f014c 100644 --- a/uv.lock +++ b/uv.lock @@ -38,42 +38,56 @@ wheels = [ [[package]] name = "attrs" -version = "25.3.0" +version = "25.4.0" source = { registry = "https://pypi.org/simple" } -sdist = { url = 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format + run: make lint-format From c915a7a7b89aad4af00c5715a1b6f9f5ede6ffd7 Mon Sep 17 00:00:00 2001 From: benoistlaurent Date: Thu, 13 Nov 2025 11:25:33 +0100 Subject: [PATCH 3/5] Makefile: fixes bad copy/paste --- Makefile | 9 +-------- 1 file changed, 1 insertion(+), 8 deletions(-) diff --git a/Makefile b/Makefile index ab5a797..de1b29e 100644 --- a/Makefile +++ b/Makefile @@ -1,8 +1,3 @@ -# PTools Python Library Makefile -# Author: Generated by GitHub Copilot -# Description: Build, test, lint, and development tasks for the PTools library - - # Default target .DEFAULT_GOAL := help @@ -14,8 +9,6 @@ RED := \033[31m RESET := \033[0m # Configuration -PACKAGE_NAME := ptools -PYTHON_VERSION := 3.11 VENV_NAME := .venv TEST_PATH := tests/ SRC_PATH := src/ @@ -29,7 +22,7 @@ PYTEST := uv run pytest .PHONY: help help: ## Show this help message - @echo "$(BLUE)PTools Python Library$(RESET)" + @echo "$(BLUE)MDVerse Grodecoder$(RESET)" @echo "Available targets:" @awk 'BEGIN {FS = ":.*?## "} /^[a-zA-Z_-]+:.*?## / {printf " $(GREEN)%-20s$(RESET) %s\n", $$1, $$2}' $(MAKEFILE_LIST) From 5b4f4f6d57a823c41e49ca4a18dedbfa78962623 Mon Sep 17 00:00:00 2001 From: benoistlaurent Date: Thu, 13 Nov 2025 13:58:01 +0100 Subject: [PATCH 4/5] github action: lint-format -> lint-check --- .github/workflows/python-ci.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/.github/workflows/python-ci.yml b/.github/workflows/python-ci.yml index c54d6ea..4061298 100644 --- a/.github/workflows/python-ci.yml +++ b/.github/workflows/python-ci.yml @@ -23,5 +23,5 @@ jobs: - name: Run tests run: make test - - name: Lint format - run: make lint-format + - name: Lint check + run: make lint-check From 4f62ae8af7f253d5e9189643e0b0d46ed4a0a99a Mon Sep 17 00:00:00 2001 From: benoistlaurent Date: Thu, 13 Nov 2025 16:41:26 +0100 Subject: [PATCH 5/5] fixes possible problems highlighted by ty --- pyproject.toml | 2 +- src/grodecoder/identifier.py | 1 + src/grodecoder/toputils.py | 17 +++++++++----- uv.lock | 44 ++++++++++++++++++------------------ 4 files changed, 35 insertions(+), 29 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index be099a2..7024310 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -31,7 +31,7 @@ dev = [ "requests>=2.32.3", "streamlit>=1.44.0", "watchdog>=6.0.0", - "ty>=0.0.1a25", + "ty==0.0.1a26", ] [tool.ruff] diff --git a/src/grodecoder/identifier.py b/src/grodecoder/identifier.py index 0382b1f..e9fca28 100644 --- a/src/grodecoder/identifier.py +++ b/src/grodecoder/identifier.py @@ -34,6 +34,7 @@ def identify_small_molecule( def identify(universe: UniverseLike, bond_threshold: float = 5.0) -> Inventory: """Identifies the molecules in a structure file.""" + assert universe.atoms is not None # avoids ty error "Expect Sized" timer_start = time.perf_counter() # do not include structure reading time in the performance measurement inventory = _identify(universe, bond_threshold) elapsed = time.perf_counter() - timer_start diff --git a/src/grodecoder/toputils.py b/src/grodecoder/toputils.py index 3b29838..abea32d 100644 --- a/src/grodecoder/toputils.py +++ b/src/grodecoder/toputils.py @@ -23,7 +23,9 @@ def formula(molecule: UniverseLike, elements: Iterable[str] = ("C", "H", "O", "N The formula is based on the first residue alone. """ - atoms = molecule.atoms.residues[0].atoms + residues = getattr(molecule.atoms, "residues", []) + assert len(residues) > 0 + atoms = residues[0].atoms count = collections.Counter(_first_alpha(atom.name) for atom in atoms) formula = "".join( f"{element}{count[element]}" if count[element] > 1 else element @@ -37,7 +39,7 @@ def sequence(atoms: UniverseLike) -> str: """Returns the protein sequence from a set of atoms.""" residue_names = get_amino_acid_name_map() residue_names.update(get_nucleotide_name_map()) - return "".join(residue_names.get(residue.resname, "X") for residue in atoms.residues) + return "".join(residue_names.get(residue.resname, "X") for residue in getattr(atoms, "residues", [])) def has_bonds(residue: Residue, cutoff: float = 2.0): @@ -102,13 +104,15 @@ def end_of_chain(): segments = [] + assert (residues := getattr(universe, "residues", [])) and len(residues) > 0 + start_current_chain = 0 - for i, current_residue in enumerate(universe.residues[:-1]): - next_residue = universe.residues[i + 1] + for i, current_residue in enumerate(residues[:-1]): + next_residue = residues[i + 1] if end_of_chain(): segments.append((start_current_chain, i)) start_current_chain = i + 1 - segments.append((start_current_chain, len(universe.residues) - 1)) + segments.append((start_current_chain, len(residues) - 1)) return segments @@ -123,7 +127,8 @@ def guess_resolution(universe: UniverseLike) -> MolecularResolution: If none of the first five residues have bonds, the resolution is considered coarse-grained. 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