diff --git a/.devcontainer/Dockerfile b/.devcontainer/Dockerfile index 06a579b..42ad65c 100644 --- a/.devcontainer/Dockerfile +++ b/.devcontainer/Dockerfile @@ -1,5 +1,4 @@ -FROM --platform=linux/x86_64 condaforge/mambaforge:latest +FROM --platform=linux/x86_64 ghcr.io/prefix-dev/pixi:latest -RUN apt update \ - && apt install -y git make build-essentials \ - && rm -rf /var/lib/apt/lists/* +# Install git (required by setuptools_scm) +RUN apt-get update && apt-get install -y git && rm -rf /var/lib/apt/lists/* diff --git a/.devcontainer/devcontainer.json b/.devcontainer/devcontainer.json index 863c899..14fd134 100644 --- a/.devcontainer/devcontainer.json +++ b/.devcontainer/devcontainer.json @@ -1,4 +1,4 @@ { "build": { "dockerfile": "Dockerfile" }, - "postCreateCommand": "make env" -} \ No newline at end of file + "postCreateCommand": "pixi install && pixi run pre-commit install" +} diff --git a/.github/PULL_REQUEST_TEMPLATE.md b/.github/PULL_REQUEST_TEMPLATE.md index 7d780b3..600e4d6 100644 --- a/.github/PULL_REQUEST_TEMPLATE.md +++ b/.github/PULL_REQUEST_TEMPLATE.md @@ -2,4 +2,4 @@ Provide a brief description of the PR's purpose here. ## Status -- [ ] Ready to go \ No newline at end of file +- [ ] Ready to go diff --git a/.github/workflows/ci.yaml b/.github/workflows/ci.yaml index 71a737a..c6a2518 100644 --- a/.github/workflows/ci.yaml +++ b/.github/workflows/ci.yaml @@ -1,7 +1,7 @@ name: CI concurrency: - group: ${{ github.ref }} + group: ${{ github.workflow }}-${{ github.ref }} cancel-in-progress: true on: @@ -9,41 +9,55 @@ on: pull_request: { branches: [ "main" ] } jobs: - test: - + pre-commit: runs-on: ubuntu-latest - container: condaforge/mambaforge:latest steps: - - uses: actions/checkout@v3.3.0 + - name: Checkout + uses: actions/checkout@v4 - - name: Setup Conda Environment - run: | - apt update && apt install -y git make + - name: Run pre-commit + uses: pre-commit/action@v3.0.1 - make env + test-matrix: + needs: pre-commit + strategy: + matrix: + include: + - os: ubuntu-latest + pixi-platform: linux-64 + - os: macos-latest + pixi-platform: osx-arm64 + fail-fast: false - - name: Lint - run: make lint - - - name: Test - run: make test + runs-on: ${{ matrix.os }} - - name: Test Examples - run: make test-examples - - - name: Build Docs - run: make docs + steps: + - name: Checkout + uses: actions/checkout@v4 - - name: Reconstruct environment with Pydantic 1.0 + - name: Setup pixi + uses: prefix-dev/setup-pixi@v0.9.3 + with: + pixi-version: v0.62.2 + cache: true + environments: default pydantic-1-cpu + + - name: Run tests with pydantic >=2 + run: | + pixi run test + + - name: Run tests with pydantic <2 run: | - # TODO: Remove this once pydantic 1.0 support is dropped - # We remove absolv as femto needs pydantic >=2 - mamba remove --name smee --yes "absolv" "absolv-base" "femto" "pint" --force - mamba install --name smee --yes "pydantic <2" + pixi run --environment pydantic-1-cpu test - - name: Test with Pydantic 1.0 - run: make test + - name: Test examples with pydantic >=2 + run: | + pixi run test-examples + + - name: Build docs + run: | + pixi run docs - name: CodeCov uses: codecov/codecov-action@v4.1.1 @@ -51,3 +65,16 @@ jobs: file: ./coverage.xml flags: unittests token: ${{ secrets.CODECOV_TOKEN }} + + test: + needs: test-matrix + runs-on: ubuntu-latest + if: always() + + steps: + - name: Check test matrix result + run: | + if [[ "${{ needs.test-matrix.result }}" != "success" ]]; then + echo "One or more test matrix jobs failed or were cancelled." + exit 1 + fi diff --git a/.github/workflows/docs.yaml b/.github/workflows/docs.yaml index ec3cf9d..b0c1499 100644 --- a/.github/workflows/docs.yaml +++ b/.github/workflows/docs.yaml @@ -9,15 +9,17 @@ jobs: deploy-docs: runs-on: ubuntu-latest - container: condaforge/mambaforge:latest steps: - - name: Prepare container - run: | - apt update && apt install -y git make - - name: Checkout - uses: actions/checkout@v3.3.0 + uses: actions/checkout@v4 + + - name: Setup pixi + uses: prefix-dev/setup-pixi@v0.9.3 + with: + pixi-version: v0.62.2 + cache: true + environments: cpu pydantic-1-cpu - name: Determine Version shell: bash @@ -42,5 +44,4 @@ jobs: git fetch --all --prune git pull origin gh-pages --allow-unrelated-histories - make env - make docs-deploy VERSION="$VERSION" + pixi run -e cpu mike deploy --push --update-aliases $VERSION diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index ac7c335..aee44fa 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -4,12 +4,17 @@ repos: hooks: - id: trailing-whitespace - id: end-of-file-fixer + exclude: ".*\\.offxml$" -- repo: local +- repo: https://github.com/astral-sh/ruff-pre-commit + # Ruff version. + rev: v0.15.1 hooks: - - id: ruff - name: Autoformat python code - language: system - entry: ruff - args: [check] - files: \.py$ + # Run the linter. + - id: ruff-check + types_or: [python, pyi, jupyter] + args: [--fix] + files: "smee|examples" + # Run the formatter. + - id: ruff-format + types_or: [python, pyi, jupyter] diff --git a/Makefile b/Makefile deleted file mode 100644 index b609466..0000000 --- a/Makefile +++ /dev/null @@ -1,38 +0,0 @@ -PACKAGE_NAME := smee -CONDA_ENV_RUN := conda run --no-capture-output --name $(PACKAGE_NAME) - -EXAMPLES_SKIP := examples/md-simulations.ipynb -EXAMPLES := $(filter-out $(EXAMPLES_SKIP), $(wildcard examples/*.ipynb)) - -.PHONY: env lint format test test-examples docs docs-deploy - -env: - mamba create --name $(PACKAGE_NAME) - mamba env update --name $(PACKAGE_NAME) --file devtools/envs/base.yaml - $(CONDA_ENV_RUN) pip install --no-deps -e . - $(CONDA_ENV_RUN) pre-commit install || true - -lint: - $(CONDA_ENV_RUN) ruff check $(PACKAGE_NAME) - $(CONDA_ENV_RUN) ruff check examples - -format: - $(CONDA_ENV_RUN) ruff format $(PACKAGE_NAME) - $(CONDA_ENV_RUN) ruff check --fix --select I $(PACKAGE_NAME) - $(CONDA_ENV_RUN) ruff format examples - $(CONDA_ENV_RUN) ruff check --fix --select I examples - -test: - $(CONDA_ENV_RUN) pytest -v --cov=$(PACKAGE_NAME) --cov-append --cov-report=xml --color=yes $(PACKAGE_NAME)/tests/ - -test-examples: - $(CONDA_ENV_RUN) jupyter nbconvert --to notebook --execute $(EXAMPLES) - -docs: - $(CONDA_ENV_RUN) mkdocs build - -docs-deploy: -ifndef VERSION - $(error VERSION is not set) -endif - $(CONDA_ENV_RUN) mike deploy --push --update-aliases $(VERSION) diff --git a/README.md b/README.md index 34a86d2..938fe5b 100644 --- a/README.md +++ b/README.md @@ -16,12 +16,12 @@ --- -The `smee` framework aims to offer a simple API for differentiably evaluating the energy of [SMIRNOFF](https://openforcefield.github.io/standards/standards/smirnoff/) +The `smee` framework aims to offer a simple API for differentiably evaluating the energy of [SMIRNOFF](https://openforcefield.github.io/standards/standards/smirnoff/) force fields applied to molecules using `pytorch`. -The package currently supports evaluating the energy of force fields that contain: +The package currently supports evaluating the energy of force fields that contain: -* `Bonds`, `Angles`, `ProperTorsions` and `ImproperTorsions` +* `Bonds`, `Angles`, `ProperTorsions` and `ImproperTorsions` * `vdW`, `Electrostatics`, `ToolkitAM1BCC`, `LibraryCharges` * `VirtualSites` @@ -33,7 +33,13 @@ It further supports a number of functional forms included in `smirnoff-plugins`, ## Installation -This package can be installed using `conda` (or `mamba`, a faster version of `conda`): +This package can be installed using `pixi`: + +```shell +pixi add smee +``` + +or using `conda` / `mamba`: ```shell mamba install -c conda-forge smee @@ -41,6 +47,12 @@ mamba install -c conda-forge smee The example notebooks further require you install `jupyter`, `nglview`, and `smirnoff-plugins`: +```shell +pixi add jupyter nglview "smirnoff-plugins >=0.0.4" +``` + +or with conda/mamba: + ```shell mamba install -c conda-forge jupyter nglview "smirnoff-plugins >=0.0.4" ``` diff --git a/devtools/envs/base.yaml b/devtools/envs/base.yaml deleted file mode 100644 index 654c619..0000000 --- a/devtools/envs/base.yaml +++ /dev/null @@ -1,71 +0,0 @@ -name: smee - -channels: - - conda-forge - -dependencies: - - - python >=3.10 - - pip - - # Core packages - - openff-units - - openff-toolkit-base >=0.9.2 - - openff-interchange-base >=0.3.17 - - - pytorch - - nnpops - - - pydantic - - pydantic-units - - - networkx - - # Optional packages - - ### MM simulations - - openmm - - python-symengine - - rdkit - - packmol - - numpy - - msgpack-python - - # FE simulations - - mdtraj - - absolv >=1.0.1 - - # Examples - - jupyter - - nbconvert - - nglview - - smirnoff-plugins >=2025.09.0 - - # Dev / Testing - - ambertools - - scipy # test logsumexp implementation - - smirnoff-plugins - - - setuptools_scm >=8 - - - pre-commit - - ruff - - nbqa - - - pytest - - pytest-cov - - pytest-mock - - - codecov - - # Docs - - mkdocs - - mkdocs-material - - mkdocs-gen-files - - mkdocs-literate-nav - - mkdocs-jupyter - - mkdocstrings - - mkdocstrings-python >=1.10.8 - - griffe-pydantic - - black - - mike diff --git a/docs/development.md b/docs/development.md index c89ad21..8e33273 100644 --- a/docs/development.md +++ b/docs/development.md @@ -1,28 +1,61 @@ # Development -To create a development environment, you must have [`mamba` installed](https://mamba.readthedocs.io/en/latest/installation/mamba-installation.html). +To create a development environment, you must have [`pixi` installed](https://pixi.sh/latest/#installation). -A development conda environment can be created and activated with: +A development environment can be created with: ```shell -make env -conda activate smee +pixi install +pixi run pre-commit install ``` +This will install all dependencies and set up pre-commit hooks. The pixi environment is automatically activated when you run commands through `pixi run`. + To format the codebase: ```shell -make format +pixi run format ``` To run the unit tests: ```shell -make test +pixi run test +``` + +To check code style: + +```shell +pixi run lint +``` + +To run the example notebooks: + +```shell +pixi run test-examples +``` + +To build the documentation: + +```shell +pixi run docs ``` To serve the documentation locally: ```shell -mkdocs serve +pixi run docs-serve +``` + +## Multiple Environments + +The project includes two environments to test compatibility with different pydantic versions: + +- **default**: Uses pydantic >=2 (includes all features) +- **pydantic-1**: Uses pydantic <2 (excludes `absolv` which requires pydantic >=2 due to use of `femto`) + +To run tests in the pydantic-1 environment: + +```shell +pixi run --environment pydantic-1 test ``` diff --git a/pixi.lock b/pixi.lock new file mode 100644 index 0000000..c3d25a4 --- /dev/null +++ b/pixi.lock @@ -0,0 +1,14388 @@ +version: 6 +environments: + cu12: + channels: + - 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