diff --git a/.github/dependabot.yml b/.github/dependabot.yml index 5cf92a4..633606a 100644 --- a/.github/dependabot.yml +++ b/.github/dependabot.yml @@ -9,3 +9,11 @@ updates: directory: "/" # Workflow files stored in the default location of `.github/workflows` schedule: interval: "weekly" + + - package-ecosystem: "pip" # Monitor Python dependencies in pyproject.toml + directory: "/" + schedule: + interval: "weekly" + + # Note: PIXI lockfiles are handled by the update-lockfiles.yml workflow + # which automatically creates PRs for PIXI dependency updates diff --git a/.github/workflows/package.yml b/.github/workflows/package.yml index 86118e2..55616c7 100644 --- a/.github/workflows/package.yml +++ b/.github/workflows/package.yml @@ -2,38 +2,39 @@ name: conda packaging and deployment on: workflow_dispatch: + pull_request: push: branches: [qa, main] tags: ['v*'] jobs: - linux: + conda-publish: + name: build and upload to Anaconda runs-on: ubuntu-latest - defaults: - run: - shell: bash -l {0} steps: - uses: actions/checkout@v4 - - uses: conda-incubator/setup-miniconda@v3 + + - name: Setup Pixi + uses: prefix-dev/setup-pixi@v0.8.11 with: - auto-update-conda: true - channels: conda-forge,defaults - use-mamba: true - environment-file: environment.yml - activate-environment: test - - name: install additional dependencies - run: | - echo "installing additional dependencies from environment_development.yml" - - name: build conda package + pixi-version: v0.49.0 + manifest-path: pyproject.toml + + - name: Build package run: | - # set up environment - cd conda.recipe - echo "versioningit $(versioningit ../)" - # build the package - VERSION=$(versioningit ../) conda mambabuild --channel conda-forge --channel mantid/label/nightly --channel mantid-ornl --channel mantid-ornl/label/rc --channel neutrons/label/rc --output-folder . . - conda verify noarch/snapwrap*.tar.bz2 - - name: upload conda package to anaconda - shell: bash -l {0} + pixi run conda-build + mkdir -p /tmp/local-channel/linux-64 + cp *.conda /tmp/local-channel/linux-64 + + - name: Verify conda package + uses: neutrons/conda-verify + with: + package-name: snapwrap + local-channel: /tmp/local-channel + python-version: "3.10" + extra-channels: mantid/labels/nightly neutrons + + - name: Upload package to anaconda if: startsWith(github.ref, 'refs/tags/v') env: ANACONDA_API_TOKEN: ${{ secrets.ANACONDA_TOKEN }} @@ -43,31 +44,4 @@ jobs: CONDA_LABEL="main" if [ "${IS_RC}" = "true" ]; then CONDA_LABEL="rc"; fi echo pushing ${{ github.ref }} with label $CONDA_LABEL - anaconda upload --label $CONDA_LABEL conda.recipe/noarch/snapwrap*.tar.bz2 - - pypi-publish: - name: upload release to PyPI - runs-on: ubuntu-latest - defaults: - run: - shell: bash -l {0} - permissions: - # IMPORTANT: this permission is mandatory for trusted publishing - id-token: write - steps: - - uses: actions/checkout@v4 - - uses: conda-incubator/setup-miniconda@v3 - with: - auto-update-conda: true - channels: conda-forge,defaults - use-mamba: true - environment-file: environment.yml - activate-environment: test - - name: build pypi package - run: | - # build the package - VERSION=$(versioningit .) python -m build - # publish your distributions here (need to setup on PyPI first) - - name: Publish package distributions to PyPI - if: startsWith(github.ref, 'refs/tags/v') - uses: pypa/gh-action-pypi-publish@release/v1 + pixi run anaconda upload --label $CONDA_LABEL --user neutrons snapwrap-*.conda diff --git a/.github/workflows/package_pixi.yaml b/.github/workflows/package_pixi.yaml deleted file mode 100644 index 62d1bfc..0000000 --- a/.github/workflows/package_pixi.yaml +++ /dev/null @@ -1,54 +0,0 @@ -name: conda packaging and deployment - -on: - workflow_dispatch: - push: - branches: [qa, main] - tags: ['v*'] - -jobs: - linux: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - uses: prefix-dev/setup-pixi@v0.8.3 - with: - pixi-version: v0.41.4 - manifest-path: pyproject.toml - - name: build conda package - run: | - echo "build and verify conda package" - pixi run verify-conda - - name: upload conda package to anaconda - if: startsWith(github.ref, 'refs/tags/v') - env: - ANACONDA_API_TOKEN: ${{ secrets.ANACONDA_TOKEN }} - IS_RC: ${{ contains(github.ref, 'rc') }} - run: | - # label is main or rc depending on the tag-name - CONDA_LABEL="main" - if [ "${IS_RC}" = "true" ]; then CONDA_LABEL="rc"; fi - echo pushing ${{ github.ref }} with label $CONDA_LABEL - pixi run -- anaconda upload --label $CONDA_LABEL conda.recipe/noarch/snapwrap*.tar.bz2 - - pypi-publish: - name: upload release to PyPI - runs-on: ubuntu-latest - permissions: - # IMPORTANT: this permission is mandatory for trusted publishing - id-token: write - steps: - - uses: actions/checkout@v4 - - uses: prefix-dev/setup-pixi@v0.8.3 - with: - pixi-version: v0.41.4 - manifest-path: pyproject.toml - - name: build pypi package - run: | - # build the package - VERSION=$(pixi run -- versioningit .) - pixi run -- python -m build - # publish your distributions here (need to setup on PyPI first) - - name: Publish package distributions to PyPI - if: startsWith(github.ref, 'refs/tags/v') - uses: pypa/gh-action-pypi-publish@release/v1 diff --git a/.github/workflows/unittest.yml b/.github/workflows/unittest.yml index 9e40c55..47ef743 100644 --- a/.github/workflows/unittest.yml +++ b/.github/workflows/unittest.yml @@ -1,4 +1,4 @@ -name: unit-test +name: pixi unit-test on: workflow_dispatch: @@ -10,38 +10,22 @@ on: jobs: linux: runs-on: ubuntu-latest - defaults: - run: - shell: bash -l {0} steps: - uses: actions/checkout@v4 - - uses: conda-incubator/setup-miniconda@v3 + - uses: prefix-dev/setup-pixi@v0.8.3 with: - auto-update-conda: true - channels: conda-forge,defaults - use-mamba: true - environment-file: environment.yml - activate-environment: test - - name: install additional dependencies - run: | - echo "installing additional dependencies if cannot be installed from conda" + pixi-version: v0.41.4 + manifest-path: pyproject.toml - name: run unit tests run: | echo "running unit tests" - python -m pytest --cov=src --cov-report=xml --cov-report=term-missing tests/ + pixi run test - name: upload coverage to codecov uses: codecov/codecov-action@v5 - if: - github.actor != 'dependabot[bot]' + if: github.actor != 'dependabot[bot]' with: token: ${{ secrets.CODECOV_TOKEN }} - - name: build conda package + - name: build test run: | - # test that the conda package builds - cd conda.recipe - echo "versioningit $(versioningit ../)" - # conda channels could have been defined in the conda-incubator, but you can copy/paste the lines - # below to build the conda package in your local machine - CHANNELS="--channel mantid/label/main --channel conda-forge --channel mantid/label/nightly --channel mantid-ornl --channel mantid-ornl/label/rc --channel neutrons/label/rc" - VERSION=$(versioningit ../) conda mambabuild $CHANNELS --output-folder . . - conda verify noarch/snapwrap*.tar.bz2 + echo "testing package build" + pixi run conda-build diff --git a/.github/workflows/unittest_pixi.yaml b/.github/workflows/unittest_pixi.yaml deleted file mode 100644 index e87eb5e..0000000 --- a/.github/workflows/unittest_pixi.yaml +++ /dev/null @@ -1,31 +0,0 @@ -name: unit-test - -on: - workflow_dispatch: - pull_request: - push: - branches: [next, qa, main] - tags: ['v*'] - -jobs: - linux: - runs-on: ubuntu-latest - steps: - - uses: actions/checkout@v4 - - uses: prefix-dev/setup-pixi@v0.8.3 - with: - pixi-version: v0.41.4 - manifest-path: pyproject.toml - - name: run unit tests - run: | - echo "running unit tests" - pixi run test - - name: upload coverage to codecov - uses: codecov/codecov-action@v5 - if: github.actor != 'dependabot[bot]' - with: - token: ${{ secrets.CODECOV_TOKEN }} - - name: build conda package - run: | - echo "build and verify conda package" - pixi run verify-conda diff --git a/.gitignore b/.gitignore index af21b3b..64f6b22 100644 --- a/.gitignore +++ b/.gitignore @@ -2,8 +2,6 @@ testUtils.py mantidlog.txt - - # Byte-compiled / optimized / DLL files __pycache__/ *.py[cod] @@ -172,5 +170,8 @@ cython_debug/ # pixi environments .pixi *.egg-info -src/packagenamepy/_version.py +# Auto-generated version files +src/snapwrap/_version.py + +snapwrap-*.conda \ No newline at end of file diff --git a/.pixi/config.toml b/.pixi/config.toml deleted file mode 100644 index deb021c..0000000 --- a/.pixi/config.toml +++ /dev/null @@ -1 +0,0 @@ -detached-environments = true diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 42cc1a3..892dbd3 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -7,7 +7,6 @@ repos: - id: check-merge-conflict - id: check-yaml args: [--allow-multiple-documents] - exclude: "conda.recipe/meta.yaml" - id: end-of-file-fixer exclude: "tests/cis_tests/.*" - id: trailing-whitespace @@ -17,4 +16,13 @@ repos: rev: v2.4.1 hooks: - id: codespell - exclude: ".*\\.lock$|tests/cis_tests/.*" + exclude: ".*\\.lock$|tests/cis_tests/.*|pixi\\.lock" + +- repo: local + hooks: + - id: pixi-lock + name: Check pixi lock file is up to date + entry: pixi install --locked + language: system + files: ^(pixi\.toml|pyproject\.toml)$ + pass_filenames: false diff --git a/.readthedocs.yaml b/.readthedocs.yaml index 5c7176e..bb64648 100644 --- a/.readthedocs.yaml +++ b/.readthedocs.yaml @@ -3,12 +3,16 @@ version: 2 build: os: "ubuntu-22.04" tools: - python: "mambaforge-22.9" + python: "3.8" + jobs: + pre_install: + - curl -fsSL https://pixi.sh/install.sh | bash + - export PATH="$HOME/.pixi/bin:$PATH" + post_install: + - pixi install + - pixi run build-docs sphinx: builder: html configuration: docs/conf.py fail_on_warning: true - -conda: - environment: environment.yml diff --git a/README.md b/README.md index eb59af4..f0d6a81 100644 --- a/README.md +++ b/README.md @@ -1,190 +1,173 @@ -# python_project_template +# SNAPWrap -This repository is a template repository for Python projects under neutrons. -After you create a new repository using this repo as template, please follow the following steps to adjust it for the new project. +**Instrument Scientist Scripting Interface into SNAPRed** -## Codebase Adjustments +SNAPWrap provides a high-level Python interface for neutron scattering data reduction and analysis for the SNAP (Spallation Neutrons and Pressure) instrument at Oak Ridge National Laboratory. -1. Adjust the branch protection rules for the new repo. By default, we should protect the `main` (stable), `qa` (release candidate), and `next` (development) branches. +## ๐Ÿš€ Quick Start - 1.1 Go to the `Settings` tab of the new repo. +### 1. Install PIXI (Package Manager) - 1.2 Click on `Branches` on the left side. +PIXI is a modern package manager that handles all dependencies automatically. Install it with: - 1.3 Click on `Add rule` button. - - 1.4 Follow the instructions from Github. - -1. Change the License if MIT license is not suitable for you project. For more information about licenses, please -refer to [Choose an open source license](https://choosealicense.com/). - -1. Update the environment dependency file `environment.yml`, which contain both runtime and development dependencies. -For more information about conda environment file, please refer to [Conda environment file](https://docs.conda.io/projects/conda/en/latest/user-guide/tasks/manage-environments.html#creating-an-environment-file-manually). - - 3.1 Specify environment 'name' field to match package name - - 3.2 We strongly recommended using a single `environment.yml` file to manage all the dependencies, including the runtime and development dependencies. - - 3.3 Please add comments to the `environment.yml` file to explain the dependencies. - - 3.4 Please prune the dependencies to the minimum when possible, we would like the solver to figure out the dependency tree for us. - -1. Adjust pre-commit configuration file, `.pre-commit-config.yaml` to enable/disable the hooks you need. For more information about pre-commit, please refer to [pre-commit](https://pre-commit.com/). - -1. Having code coverage, `codecov.yaml` is **strongly recommended**, please refer to [Code coverage](https://coverage.readthedocs.io/en/coverage-5.5/) for more information. - -1. Adjust the demo Github action yaml files for CI/CD. For more information about Github action, please refer to [Github action](https://docs.github.com/en/actions). - - 6.1 Specify package name at: .github/workflows/package.yml#L34 - - 6.2 Specify package name at: .github/workflows/package.yml#L46 +```bash +curl -fsSL https://pixi.sh/install.sh | bash +``` -1. Adjust the conda recipe, `conda-recipe/meta.yaml` to provide the meta information for the conda package. For more information about conda recipe, please refer to [Conda build](https://docs.conda.io/projects/conda-build/en/latest/). +**Note**: You may need to restart your terminal or run `source ~/.bashrc` after installation. - 7.1 Specify package name at: conda.recipe/meta.yaml#L15 +### 2. Set Up SNAPWrap - 7.2 Update license family, if necessary: conda.recipe/meta.yaml#L42 +Clone this repository and set up the environment: -1. Adjust `pyproject.toml` to match your project. For more information about `pyproject.toml`, -please refer to [pyproject.toml](https://www.python.org/dev/peps/pep-0518/). +```bash +git clone https://github.com/neutrons/SNAPWrap.git +cd SNAPWrap +pixi install +``` - 8.1 Specify package name at: pyproject.toml#L2 +The `pixi install` command will automatically: +- Download and install Python and all required packages +- Set up Mantid (neutron data analysis framework) +- Install SNAPRed (SNAP data reduction backend) +- Configure the complete analysis environment - 8.2 Specify package description at: pyproject.toml#L3 +### 3. Start Using SNAPWrap - 8.3 Specify package name at: pyproject.toml#L39 +Activate the environment and start working: - 8.4 Specify any terminal entry points (terminal commands) at: pyproject.toml#48. +```bash +pixi shell +``` -In the example, invoking `packagename-cli` in a terminal is equivalent to running the python script `from packagenamepy.packagename.import main; main()` +This gives you access to Python with all the neutron analysis tools installed. - 8.5 Projects will use a single `pyproject.toml` file to manage all the project metadata, including the project name, version, author, license, etc. +## ๐Ÿงช Testing Your Installation - 8.6 Python has moved away from `setup.cfg`/`setup.py`, and we would like to follow the trend for our new projects. +Verify everything works correctly: -1. Specify package name at src/packagenamepy +```bash +pixi run test +``` -1. Specify package name at: src/packagenamepy/packagename.py +This runs automated tests to ensure: +- All Python packages import correctly +- Mantid is properly configured +- SNAPRed backend is accessible +- Basic functionality works -1. If a GUI isn't used, delete the MVP structure at src/packagenamepy: - 11.1: mainwindow.py - 11.2: home/ - 11.3: help/ +## ๐Ÿ“ฆ Available Commands -1. Clear the content of this file and add your own README.md as the project README file. -We recommend putting badges of the project status at the top of the README file. -For more information about badges, please refer to [shields.io](https://shields.io/). +SNAPWrap provides several pre-configured commands for common tasks: -## Repository Adjustments +### Analysis Tools +- **`pixi run workbench`** - Launch Mantid Workbench for interactive data analysis -### Add an access token to anaconda +### Testing and Validation +- **`pixi run test`** - Run all tests to verify your installation works -Here we assume your intent is to upload the conda package to the [anaconda.org/neutrons](https://anaconda.org/neutrons) organization. -An administrator of `anaconda.org/neutrons` must create an access token for your repository in the [access settings](https://anaconda.org/neutrons/settings/access). +### Documentation +- **`pixi run build-docs`** - Generate HTML documentation from the source code +- **`pixi run test-docs`** - Test that documentation builds correctly -After created, the token must be stored in a `repository secret`: +### Cleanup +- **`pixi run clean-all`** - Remove all temporary build files and start fresh +- **`pixi run clean-docs`** - Remove only documentation build files +- **`pixi run clean-conda`** - Remove only conda build files -1. Navigate to the main page of the repository on GitHub.com. -1. Click on the "Settings" tab. -1. In the left sidebar, navigate to the "Security" section and select "Secrets and variables" followed by "Actions". -1. Click on the "New repository secret" button. -1. Enter `ANACONDA_TOKEN` for the secret name -1. Paste the Anaconda access token -1. Click on the "Add secret" button -1. Test the setup by creating a release candidate tag, -which will result in a package built and uploaded to `https://anaconda.org/neutrons/mypackagename` +### Package Building (Maintainers Only) +- **`pixi run conda-build`** - Build conda package for distribution +- **`pixi run conda-publish`** - Upload package to anaconda.org (requires credentials) -### Add an access token to codecov +### Development Tools +- **`pixi run audit-deps`** - Check for security vulnerabilities in dependencies -Follow the instructions in the [Confluence page](https://ornl-neutrons.atlassian.net/wiki/spaces/NDPD/pages/103546883/Coverage+reports) -to create the access token. +## ๐Ÿ”ฌ Key Features -## Packaging building instructions +SNAPWrap provides tools for neutron scattering analysis: -The default package publishing service is anaconda. -However, we also support PyPI publishing as well. +- **Data Reduction Pipeline**: Connect to SNAPRed backend for processing raw neutron data +- **Multiple Export Formats**: Save results as GSAS-II, XYE, or CSV files for further analysis +- **Instrument State Management**: Track detector positions, wavelength, and other instrument settings +- **Advanced Data Masking**: Visual 2D masking tools and automated algorithms for data quality +- **Sample Environment Support**: Handle sample environment equipment (SEE) configurations -### Instruction for publish to PyPI +## ๐Ÿ’ป For Developers -1. Make sure you have the correct access to the project on PyPI. -1. Make sure `git status` returns a clean state. -1. At the root of the repo, use `python -m build` to generate the wheel. -1. Check the wheel with `twine check dist/*`, everything should pass before we move to next step. -1. When doing manual upload test, make sure to use testpypi instead of pypi. -1. Use `twine upload --repository testpypi dist/*` to upload to testpypi, you will need to specify the testpipy url in your `~/.pypirc`, i.e. +### Development Environment Setup -`````` -[distutils] -index-servers = pypi, testpypi +1. **Clone and Install**: + ```bash + git clone https://github.com/neutrons/SNAPWrap.git + cd SNAPWrap + pixi install + ``` -[testpypi] - repository = https://test.pypi.org/legacy/ - username = __token__ - password = YOUR_TESTPYPI_TOKEN +2. **Activate Development Environment**: + ```bash + pixi shell + ``` -`````` +3. **Run Tests During Development**: + ```bash + pixi run test + ``` -1. Test the package on testpypi with `pip install --index-url https://test.pypi.org/simple/ mypackagename`. -1. If everything is good, use the Github workflow, `package.yml` to trigger the publishing to PyPI. +### Making Changes -### Instruction for publish to Anaconda +The environment includes: +- **Python 3.8+** with scientific computing libraries +- **Mantid Framework** for neutron data analysis +- **SNAPRed** for SNAP-specific data reduction +- **Development Tools**: pytest, pre-commit hooks, code formatting +- **Documentation Tools**: Sphinx for generating docs -Publishing to Anaconda is handled via workflow, `package.yml`. +### Environment Details -## Development environment setup +All dependencies are managed through `pyproject.toml`. The environment includes packages from: +- **conda-forge**: Standard scientific Python packages +- **mantid channels**: Specialized neutron analysis software +- **neutrons channels**: ORNL-specific tools -### Build development environment +## ๐Ÿ”ง Troubleshooting -1. By default, we recommend providing a single `environment.yml` that covers all necessary packages for development. -2. The runtime dependency should be in `meta.yaml` for anaconda packaging, and `pyproject.toml` for PyPI publishing. -3. When performing editable install for your feature branch, make sure to use `pip install --no-deps -e .` to ensure that `pip` does not install additional packages from `pyproject.toml` into development environment by accident. +### Common Issues -## Pixi +**"Command not found: pixi"** +- Restart your terminal or run `source ~/.bashrc` +- Verify PIXI installed correctly: `pixi --version` -Pixi is a tool that helps to manage the project's dependencies and environment. -Currently this template repo have both conventional `conda` based environment (`environment.yml` and `conda.recipe/meta.yaml`) and `pixi` based environment (`pyproject.toml`). +**"Failed to solve dependencies"** +- Ensure you have internet access to download packages +- The installation requires access to specialized conda channels +- Try `pixi clean` then `pixi install` to start fresh -### How to use Pixi +**"Tests fail with import errors"** +- Run `pixi install` to ensure all dependencies are installed +- Check that you're in a `pixi shell` when running commands -1. Install `pixi` by running `curl -fsSL https://pixi.sh/install.sh | bash` (or following the instruction on the [official website](https://pixi.sh/)) -1. If planning to build the conda package locally, you need to configure the `pixi` to use the `detached-environments` as `conda build` will fail if the environment is in the source tree (which `pixi` does by default). - 2.1. Run `pixi config set detached-environments true` - 2.2. Make sure to commit the config file `.pixi/config.toml` to the repository (it is ignored by default). -1. Run `pixi install` to install the dependencies. -1. Adjust the tasks in `pyproject.toml` to match your project's needs. - 3.1. Detailed instructions on adding tasks can be found in the [official documentation](https://pixi.sh/latest/features/tasks/). - 3.2. You can use `pixi run` to see available tasks, and use `pixi run ` to run a specific task (note: if the selected task has dependencies, they will be run first). +### Getting Help - ```bash - โฏ pixi run +- Check the tests: `pixi run test` shows what's working +- View environment info: `pixi info` +- Contact the development team for instrument-specific issues - Available tasks: - build-conda - build-docs - build-pypi - clean-all - clean-conda - clean-docs - clean-pypi - publish-conda - publish-pypi - test - verify-conda - ``` +## ๐Ÿ“‹ System Requirements -1. Remember to remove the GitHub actions that still use `conda` actions. +- **Operating System**: Linux x86_64 (recommended), macOS, or Windows with WSL +- **Internet Connection**: Required for downloading specialized neutron analysis packages +- **Disk Space**: ~2GB for complete environment with all dependencies -### Pixi environment location +## ๐Ÿค Contributing -By default, `pixi` will create a virtual environment in the `.pixi` directory at the root of the repository. -However, when setting `detached-environments` to `true`, `pixi` will create the virtual environment in the cache directory (see [official documentation](https://pixi.sh/latest/features/environment/#caching-packages) for more information). -If you want to keep your environment between sessions, you should add the following lines to your `.bashrc` or `.bash_profile`: +We welcome contributions! To get started: -```bash -export PIXI_CACHE_DIR="$HOME/.pixi/cache" -``` +1. Fork the repository +2. Set up your development environment with `pixi install` +3. Make your changes +4. Run tests with `pixi run test` +5. Submit a pull request -### Known issues +## ๐Ÿ“„ License -On SNS Analysis systems, the `pixi run build-conda` task will fail due to `sqlite3` file locking issue. -This is most likely due to the user directory being a shared mount, which interfering with `pixi` and `conda` environment locking. +This project is licensed under the MIT License - see the LICENSE file for details. diff --git a/conda.recipe/meta.yaml b/conda.recipe/meta.yaml deleted file mode 100644 index 2748d4e..0000000 --- a/conda.recipe/meta.yaml +++ /dev/null @@ -1,51 +0,0 @@ -# load information from pyproject.toml -{% set pyproject = load_file_data('pyproject.toml') %} -{% set project = pyproject.get('project', {}) %} -{% set license = project.get('license').get('text') %} -{% set description = project.get('description') %} -{% set project_url = pyproject.get('project', {}).get('urls') %} -{% set url = project_url.get('homepage') %} -# this will get the version set by environment variable -{% set version = environ.get('VERSION') %} -{% set version_number = version.split('+')[0] %} -# change the build number by hand if you want to rebuild the package -{% set build_number = 0 %} - -package: - name: snapwrap - version: {{ version_number }} - -source: - path: .. - -build: - noarch: python - number: {{ build_number }} - string: py{{py}} - script: {{ PYTHON }} -m pip install . --no-deps --ignore-installed -vvv - -requirements: - host: - - python - - versioningit - - setuptools>=42 - - wheel - - build: - - setuptools>=42 - - versioningit - - run: - - python - - mantidworkbench - - snapred - - scikit-image - - panel = ">=1.7.0" - - sqlalchemy = ">=2.0.0" - -about: - home: {{ url }} - license: {{ license }} - license_family: GPL - license_file: ../LICENSE - summary: {{ description }} diff --git a/environment.yml b/environment.yml deleted file mode 100644 index 72dfca6..0000000 --- a/environment.yml +++ /dev/null @@ -1,53 +0,0 @@ -name: snapwrap -channels: - - conda-forge - - mantid/label/nightly - - mantid-ornl - - mantid-ornl/label/rc - - neutrons -dependencies: - - snapred>=1.3.0 - # snapwrap specific dependencies - - scikit-image - - panel = ">=1.7.0" - - sqalchemy = ">=2.0.0" - # -- Runtime dependencies - # base: list all base dependencies here - - python>=3.8 # please specify the minimum version of python here - - versioningit - # compute: list all compute dependencies here - - numpy - - pandas - # plot: list all plot dependencies here, if applicable - - matplotlib - # jupyter: list all jupyter dependencies here, if applicable - - jupyterlab - - ipympl - # -- Development dependencies - # utils: - - pre-commit - # package building: - - libmamba - - libarchive - - anaconda-client - - boa - - conda-build < 4 # conda-build 24.x has a bug, missing update_index from conda_build.index - - conda-verify - - python-build - - twine # for uploading to pypi and testpypi - # docs - - sphinx - - sphinx_rtd_theme - - myst-parser # required for parsing markdown files - # test: list all test dependencies here - - pytest - - pytest-cov - - pytest-xdist - # -------------------------------------------------- - # add additional sections such as Qt, etc. if needed - # -------------------------------------------------- - # if packages are not available on conda, list them here - - pip - - pip: - - bm3d-streak-removal # example - - pytest-playwright diff --git a/pixi.lock b/pixi.lock index 7af7e21..50ff483 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1,30 +1,150 @@ version: 6 environments: + build: + channels: + - url: https://conda.anaconda.org/conda-forge/ + - url: https://conda.anaconda.org/mantid/label/nightly/ + - url: https://conda.anaconda.org/mantid-ornl/ + - url: https://conda.anaconda.org/mantid-ornl/label/rc/ + - url: https://conda.anaconda.org/neutrons/ + - url: https://conda.anaconda.org/neutrons/label/rc/ + - url: https://prefix.dev/pixi-build-backends/ + indexes: + - https://pypi.org/simple + packages: + linux-64: + - conda: https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/linux-64/_openmp_mutex-4.5-2_gnu.tar.bz2 + - conda: https://conda.anaconda.org/conda-forge/noarch/anaconda-cli-base-0.5.2-pyhd8ed1ab_0.conda + - 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libgcc >=13 - libstdcxx >=13 - libzlib >=1.3.1,<2.0a0 - arch: x86_64 - platform: linux license: BSD-3-Clause license_family: BSD purls: [] diff --git a/pyproject.toml b/pyproject.toml index a0006c2..a9ccdc0 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -2,29 +2,39 @@ name = "snapwrap" description = "Instrument Scientist Scripting Interface into SNAPRed" dynamic = ["version"] -requires-python = ">=3.10" -license = { text = "MIT" } -keywords = ["neutrons", "example", "python"] +requires-python = ">=3.8" +license = "MIT" +keywords = ["neutrons", "neutron-scattering", "data-reduction", "snapred"] readme = "README.md" -dependencies = [ - "scikit-image" -] - # PyPI dependencies +dependencies = ["scikit-image"] [project.urls] -homepage = "https://github.com/neutrons/python_project_template/" # if no homepage, use repo url -repository = "https://github.com/neutrons/python_project_template/" -# documentation = add_url_to_readthedoc_here -issues = "https://github.com/neutrons/python_project_template/issues" +homepage = "https://github.com/neutrons/SNAPWrap/" +repository = "https://github.com/neutrons/SNAPWrap/" +issues = "https://github.com/neutrons/SNAPWrap/issues" + +# No console scripts defined for snapwrap currently +# [project.scripts] +# snapwrap-cli = "snapwrap.main:main" + +#################### +### Build config ### +#################### [build-system] -requires = [ - "setuptools>= 42", - "wheel", - "toml", - "versioningit" -] -build-backend = "setuptools.build_meta" +build-backend = "hatchling.build" +requires = ["hatchling", "versioningit"] + +[tool.hatch.build.targets.wheel] +packages = ["src/snapwrap"] + +# Package data files will be included automatically by hatchling +# from the package directories +[tool.hatch.build] +exclude = ["tests*", "scripts*", "docs*", "notebooks*"] + +[tool.hatch.version] +source = "versioningit" [tool.versioningit.vcs] method = "git" @@ -35,119 +45,153 @@ method = "minor" [tool.versioningit.format] distance = "{next_version}.dev{distance}" -dirty = "{version}+d{build_date:%Y%m%d}" -distance-dirty = "{next_version}.dev{distance}+d{build_date:%Y%m%d%H%M}" +dirty = "{version}" +distance-dirty = "{next_version}.dev{distance}" [tool.versioningit.write] file = "src/snapwrap/_version.py" -[tool.setuptools.packages.find] -where = ["src"] -exclude = ["tests*", "scripts*", "docs*", "notebooks*"] - -[tool.setuptools.package-data] -"*" = [ - "*.yml", - "*.yaml", - "*.ini", - "*.css", - "*.doctree", - "*.html", - "*.inv", - "*.jpg", - "*.js", - "*.map", - "*.md", - "*.png", - "*.po", - "*.svg", - "*.ttf", - "*.txt", - "*.woff2", - "*.yml", -] - -[project.scripts] -packagename-cli = "packagenamepy.packagename:main" -[project.gui-scripts] -packagenamepy = "packagenamepy.packagename:gui" +################### +### Pixi config ### +################### -[tool.pytest.ini_options] -addopts = "-v --cov=packagenamepy --cov-report=term-missing" -pythonpath = [ - ".", "src", "scripts" -] -testpaths = ["tests"] -python_files = ["test*.py"] -norecursedirs = [".git", "tmp*", "_tmp*", "__pycache__", "*dataset*", "*data_set*"] -markers = [ - "mymarker: example markers goes here" -] - -[tool.ruff] -line-length = 120 -select = ["A", "ARG","ASYNC","BLE","C90", "E", "F", "I", "N", "UP032", "W"] - -# Pixi configuration [tool.pixi.project] authors = ["Michael Walsh "] -channels = ["conda-forge", "mantid/label/nightly", "mantid-ornl", "mantid-ornl/label/rc", "neutrons/label/rc"] -name = "snapwrap" platforms = ["linux-64"] +channels = [ + "conda-forge", + "mantid/label/nightly", + "mantid-ornl", + "mantid-ornl/label/rc", + "neutrons", + "neutrons/label/rc", + "https://prefix.dev/pixi-build-backends", +] +# Required until the build feature becomes stable +preview = ["pixi-build"] + +[tool.pixi.package] +name = "snapwrap" version = "0.1.0" +[tool.pixi.package.build] +backend = { name = "pixi-build-python", version = "0.1.*" } + +[tool.pixi.package.host-dependencies] +hatchling = "*" +versioningit = "*" [tool.pixi.pypi-dependencies] snapwrap = { path = ".", editable = true } bm3d-streak-removal = "*" pytest-playwright = "*" - -[tool.pixi.tasks] -# PyPi packaging tasks -build-pypi = { cmd = "python -m build", description = "Build the package for PyPI" } -publish-pypi = { cmd = "twine upload dist/*", description = "Publish the package to PyPI", depends-on = ["build-pypi"] } -clean-pypi = { cmd = "rm -rf dist", description = "Clean the PyPI build artifacts" } -# Conda packaging tasks -# NOTE: for build-conda to work locally, you need to set pixi to use detached-environments, i.e. pixi config set detached-environments true -# this is because the conda build will complain about build environment in source and refuse to build. -build-conda = { cmd = "cd conda.recipe && VERSION=$(versioningit ../) conda mambabuild --channel conda-forge --channel mantid/label/nightly --channel mantid-ornl --channel mantid-ornl/label/rc --channel neutrons/label/rc --output-folder . .", description = "Build the package for conda" } -verify-conda = { cmd = "conda verify conda.recipe/noarch/*.tar.bz2", description = "Verify the conda package", depends-on = ["build-conda"] } -publish-conda = { cmd = "anaconda upload conda.recipe/noarch/*/*.tar.bz2", description = "Publish the package to conda", depends-on = ["verify-conda"] } -clean-conda = { cmd = "sh -c \"find conda.recipe/* ! -name 'meta.yaml' -exec rm -rf {} +\"", description = "Clean the conda build artifacts" } -# Documentation tasks -build-docs = { cmd = "sphinx-build -b html docs docs/_build", description = "Build the documentation" } -clean-docs = { cmd = "rm -rf docs/_build", description = "Clean the documentation build artifacts" } -# Testing tasks -test = { cmd = "pytest", description = "Run the tests" } # pytest config above takes care of the arguments -# Clean all -clean-all = { description = "Clean all build artifacts", depends-on = ["clean-pypi", "clean-conda", "clean-docs"] } +# build = "*" [tool.pixi.dependencies] -snapred = ">=1.3.0" +snapred = ">=1.3.0" # Available in neutrons channel +mantid = "*" # Available in mantid/label/nightly channel scikit-image = "*" python = ">=3.8" panel = ">=1.7.0" sqlalchemy = ">=2.0.0" -versioningit = "*" numpy = "*" pandas = "*" matplotlib = "*" jupyterlab = "*" ipympl = "*" +h5py = "*" + +# Environments and features + +[tool.pixi.environments] +default = { features = [ + "build", + "dev", + "docs", + "test", +], solve-group = "default" } +docs = { features = ["dev", "docs"], no-default-feature = true } +build = { features = ["build"], no-default-feature = true } + +[tool.pixi.feature.build.dependencies] +anaconda-client = ">=1.13.0" +check-wheel-contents = ">=0.6.2" +versioningit = ">=3.3.0" + +[tool.pixi.feature.build.pypi-dependencies] +toml-cli = "*" + +[tool.pixi.feature.dev.dependencies] +pip = "*" +pip-audit = "*" pre-commit = "*" -libmamba = "*" -libarchive = "*" -anaconda-client = "*" -boa = "*" -conda-build = "<4" -conda-verify = "*" -python-build = "*" -twine = "*" + +[tool.pixi.feature.docs.dependencies] sphinx = "*" sphinx_rtd_theme = "*" myst-parser = "*" + +[tool.pixi.feature.test.dependencies] pytest = "*" pytest-cov = "*" pytest-xdist = "*" -pip = "*" + +[tool.pixi.tasks] +# Documentation +build-docs = { cmd = 'sphinx-build -b html docs docs/_build/html', description = "Build documentation" } +test-docs = { cmd = "sphinx-build -M doctest docs docs/_build/html", description = "Test building the documentation" } +# Testing +test = { description = "Run the test suite", cmd = "pytest" } +# Mantid Workbench +workbench = { cmd = "python -m workbench", description = "Launch Workbench" } +# Packaging +conda-build-command = { cmd = "pixi build", description = "Wrapper for building the conda package - used by `conda-build`" } +conda-build = { description = "Build the conda package", depends-on = [ + "sync-version", + "conda-build-command", + "reset-version", +] } +conda-publish = { cmd = "anaconda upload *.conda", description = "Publish the .conda package to anaconda.org", depends-on = [ + "conda-build", +] } +# Misc +audit-deps = { cmd = "pip-audit --local -s osv", description = "Audit the package dependencies for vulnerabilities" } +clean = { cmd = 'rm -rf .pytest_cache .ruff_cache **/*.egg-info **/dist **/__pycache__ **/_version.py', description = "Clean up various caches and build artifacts" } +clean-conda = { cmd = "rm -f *.conda", description = "Clean the local .conda build artifacts" } +clean-docs = { cmd = "rm -rf docs/_build", description = "Clean up documentation build artifacts" } +clean-all = { description = "Clean all artifacts", depends-on = [ + "clean", + "clean-conda", + "clean-docs", +] } +sync-version = { cmd = 'version=$(python -m versioningit); toml set tool.pixi.package.version "$version" --toml-path pyproject.toml', description = "Sync pyproject.toml version with Git version" } +reset-version = { cmd = "toml set tool.pixi.package.version \"0.1.0\" --toml-path pyproject.toml", description = "Reset the package version to 0.1.0" } + + +########################## +### Pytest and CodeCov ### +########################## + +[tool.pytest.ini_options] +addopts = "-v --cov=snapwrap --cov-report=xml --cov-report=term-missing" +pythonpath = [".", "src", "scripts"] +testpaths = ["tests"] +python_files = ["test*.py"] +norecursedirs = [ + ".git", + "tmp*", + "_tmp*", + "__pycache__", + "*dataset*", + "*data_set*", +] +markers = ["mymarker: example markers goes here"] + +############ +### Ruff ### +############ + +[tool.ruff] +line-length = 120 +select = ["A", "ARG", "ASYNC", "BLE", "C90", "E", "F", "I", "N", "UP032", "W"]