pixi.toml

###########
# WORKSPACE
###########

[workspace]

# Supported platforms for the lock file (pixi.lock)
platforms = [
  'win-64',
  # Set minimum supported version for glibc to be 2.35 to ensure packages
  # like `crysfml` that only have wheels for glibc 2.35+
  # (manylinux_2_35_x86_64) are used.
  #libc = { family = 'glibc', version = '2.35' }
  { platform = 'linux-64', glibc = '2.35' },
  # Set minimum supported version for macOS to be 14.0 to ensure packages
  # like `scipp` that only have wheels for macOS 14.0+ (macosx_14_0_arm64)
  # are used instead of building from source. This is a workaround for
  # Pixi, see https://github.com/prefix-dev/pixi/issues/5667
  { platform = 'osx-arm64', macos = '14.0' },
]

# Channels for fetching packages
channels = ['nodefaults', 'conda-forge']

##########
# FEATURES
##########

# Default features:

[activation.env]
PYTHONIOENCODING = 'utf-8'

# Non-default features:

# Set specific Python versions to be used in CI testing.

[feature.py-min.dependencies]
python = '3.12.*'

[feature.py-max.dependencies]
python = '3.14.*'

# Development dependencies for local development and testing with
# editable installations.

[feature.dev.dependencies]
nodejs = '*'      # Required for Prettier (non-Python formatting)
jupyterlab = '*'  # Jupyter notebooks
ipython = '*'     # Interactive Python shell
pixi-kernel = '*' # Pixi Jupyter kernel
ipykernel = '*'   # Jupyter kernel base; required for pixi-kernel
gsl = '*'         # GNU Scientific Library; required for diffpy.pdffit2
tectonic = '*'    # LaTeX engine for PDF report generation
lychee = '*'      # Link checker for documentation

[feature.dev.pypi-dependencies]
pip = '*'
#pycrysfml = { version = ">=0.4.0", index = "https://easyscience.github.io/pypi/" }
#cryspy = { git = "https://github.com/ikibalin/cryspy.git", branch = "fix-tof-lorentz-half-angle" }
easydiffraction = { path = '.', editable = true, extras = ['dev'] }

# User-like behavior for testing with pip-installed dependencies instead
# of editable installations.

[feature.user.dependencies]
jupyterlab = '*'  # Jupyter notebooks
ipython = '*'     # Interactive Python shell
pixi-kernel = '*' # Pixi Jupyter kernel

[feature.user.pypi-dependencies]
pip = '*'
easydiffraction = '*'

##############
# ENVIRONMENTS
##############

[environments]

# The `default` feature is always included in all environments.
# Additional features can be specified per environment.

# Specific environments for CI testing with different Python versions.
py-312-env = { features = ['py-min', 'dev'] }
py-314-env = { features = ['py-max', 'dev'] }

# The `default` environment is developer-oriented for local development
# and testing with editable installation of the current package.
default = { features = ['py-max', 'dev'] }

# The `user` environment allows testing with pip-installed dependencies
# instead of editable installation of the current package.
user = { features = ['py-max', 'user'] }

#######
# TASKS
#######

[tasks]

##################
# 🧪 Testing Tasks
##################

unit-tests = 'python -m pytest tests/unit/ --color=yes -v'
functional-tests = 'python -m pytest tests/functional/ --color=yes -v'
integration-tests = 'python -m pytest tests/integration/ --color=yes -n auto -v'
# Run nightly-tier tests across the suite (benchmarks have their own task
# because pytest-benchmark does not run under xdist).
nightly-tests = 'python -m pytest tests/ -m nightly --ignore=tests/benchmarks --color=yes -n auto -v'
# Performance benchmarks, per experiment type; writes benchmark.json for
# the nightly CI artifact. Informational (no regression gate yet).
benchmarks = 'python -m pytest tests/benchmarks/ --benchmark-only --benchmark-json=benchmark.json --color=yes -v'

# Remove previously saved tutorial output projects (the slug-named
# projects/* directories) so the tutorial-output checks cannot pass against a
# stale artifact from an earlier run. Downloaded project archives
# (projects/proj-*) are preserved so they need not be re-downloaded.
clean-tutorial-projects = { cmd = 'python tools/clean_tutorial_projects.py', env = { EASYDIFFRACTION_ARTIFACT_ROOT = 'tmp/tutorials' } }
script-tests = { cmd = 'python -m pytest tools/test_scripts.py --color=yes -n auto -v', depends-on = [
  'clean-tutorial-projects',
], env = { EASYDIFFRACTION_ARTIFACT_ROOT = 'tmp/tutorials' } }
notebook-tests = { cmd = 'python -m pytest --nbmake docs/docs/tutorials/ docs/docs/verification/ --nbmake-timeout=1200 --color=yes -n auto -v', depends-on = [
  'clean-tutorial-projects',
], env = { EASYDIFFRACTION_ARTIFACT_ROOT = 'tmp/tutorials' } }

# Parse the analysis.edi of every saved tutorial project and assert its
# refined fit results against tests/tutorials/baseline.json. Run only after
# the tutorials have been executed (script-tests or notebook-tests), so the
# saved projects exist under tmp/tutorials/projects/.
tutorial-output-tests = { cmd = 'python -m pytest tests/tutorials/ --color=yes -v', env = { EASYDIFFRACTION_ARTIFACT_ROOT = 'tmp/tutorials' } }
# Run the tutorials and then verify their saved outputs in a single step.
script-tests-checked = { cmd = 'python -m pytest tests/tutorials/ --color=yes -v', depends-on = [
  'script-tests',
], env = { EASYDIFFRACTION_ARTIFACT_ROOT = 'tmp/tutorials' } }
notebook-tests-checked = { cmd = 'python -m pytest tests/tutorials/ --color=yes -v', depends-on = [
  'notebook-tests',
], env = { EASYDIFFRACTION_ARTIFACT_ROOT = 'tmp/tutorials' } }

test = { depends-on = ['unit-tests', 'functional-tests'] }

# Full local gate before opening a PR: every static check, unit coverage,
# all tests, tutorial execution + output verification (as scripts AND
# notebooks), and a strict documentation build (which validates the built
# site's nav/links). Steps run sequentially because the tutorial tasks
# share tmp/tutorials/projects/. Slow but comprehensive — run `pixi run
# fix` first to auto-format.
all = 'pixi run check && pixi run unit-tests-coverage && pixi run functional-tests && pixi run integration-tests && pixi run script-tests-checked && pixi run notebook-tests-checked && pixi run docs-build-local'

###########
# ✔️ Checks
###########

pyproject-check = 'python -m validate_pyproject pyproject.toml'
docstring-lint-check = 'pydoclint --quiet src/'
notebook-lint-check = 'nbqa ruff docs/docs/tutorials/ docs/docs/verification/'
py-lint-check = 'ruff check src/ tests/ docs/docs/tutorials/ docs/docs/verification/'
py-format-check = 'ruff format --check src/ tests/ docs/docs/tutorials/ docs/docs/verification/'
nonpy-format-check = 'npx prettier --list-different --config=prettierrc.toml --ignore-unknown .'
nonpy-format-check-modified = 'python tools/nonpy_prettier_modified.py'
test-structure-check = 'python tools/test_structure_check.py'
# Spelling over docs and source (config in [tool.codespell]).
spell-check = 'codespell docs src tools README.md CONTRIBUTING.md'
# Local/relative documentation link integrity (offline; external URL
# checking is deferred, see issue 114). Config in lychee.toml.
link-check = 'lychee --config lychee.toml docs/docs README.md CONTRIBUTING.md'
check = 'pre-commit run --hook-stage manual --all-files'

##########
# 🛠️ Fixes
##########

docstring-transform = 'pixi run docstripy src/ -s=numpy -w'
docstring-format-fix = 'format-docstring src/'
notebook-lint-fix = 'nbqa ruff --fix docs/docs/tutorials/ docs/docs/verification/'
py-lint-fix = 'ruff check --fix src/ tests/ docs/docs/tutorials/ docs/docs/verification/'
py-lint-fix-unsafe = 'ruff check --fix --unsafe-fixes src/ tests/ docs/docs/tutorials/ docs/docs/verification/'
py-format-fix = 'ruff format src/ tests/ docs/docs/tutorials/ docs/docs/verification/'
nonpy-format-fix = 'npx prettier --write --list-different --config=prettierrc.toml --ignore-unknown .'
nonpy-format-fix-modified = 'python tools/nonpy_prettier_modified.py --write'
update-package-diagrams = 'python tools/generate_package_docs.py'
success-message = 'echo "✅ All auto-formatting steps completed successfully!"'

fix = { depends-on = [
  #'param-docstring-fix',  # ED only
  'docstring-format-fix',
  'py-format-fix',
  'py-lint-fix',
  'nonpy-format-fix',
  'notebook-lint-fix',
  'update-package-diagrams',
  'success-message',
] }

####################
# 🧮 Code Complexity
####################

complexity-check = 'radon cc -s src/'
complexity-check-json = 'radon cc -s -j src/'
maintainability-check = 'radon mi src/'
maintainability-check-json = 'radon mi -j src/'
raw-metrics = 'radon raw -s src/'
raw-metrics-json = 'radon raw -s -j src/'

#############
# 📊 Coverage
#############

unit-tests-coverage = 'pixi run unit-tests --cov=src/easydiffraction --cov-report=term-missing'
functional-tests-coverage = 'pixi run functional-tests --cov=src/easydiffraction --cov-report=term-missing'
integration-tests-coverage = 'pixi run integration-tests --cov=src/easydiffraction --cov-report=term-missing'
docstring-coverage = 'interrogate -c pyproject.toml src/easydiffraction'

cov = { depends-on = ['docstring-coverage', 'unit-tests-coverage'] }

########################
# 📓 Notebook Management
########################

python = { cmd = 'python', env = { EASYDIFFRACTION_ARTIFACT_ROOT = 'tmp/tutorials' } }
tutorial = { cmd = 'python', env = { EASYDIFFRACTION_ARTIFACT_ROOT = 'tmp/tutorials' } }
tutorial-benchmarks = { cmd = 'python tools/benchmark_tutorials.py', env = { EASYDIFFRACTION_ARTIFACT_ROOT = 'tmp/tutorials' } }
jupyter = { cmd = 'jupyter', env = { EASYDIFFRACTION_ARTIFACT_ROOT = 'tmp/tutorials' } }

notebook-convert = 'jupytext docs/docs/tutorials/*.py docs/docs/verification/*.py --from py:percent --to ipynb'
notebook-strip = 'nbstripout docs/docs/tutorials/*.ipynb docs/docs/verification/*.ipynb'
notebook-tweak = 'python tools/tweak_notebooks.py docs/docs/tutorials/ docs/docs/verification/'
notebook-exec = { cmd = 'python -m pytest --nbmake docs/docs/tutorials/ docs/docs/verification/ --overwrite --color=yes -n auto -v', env = { EASYDIFFRACTION_ARTIFACT_ROOT = 'tmp/tutorials', EASYDIFFRACTION_FIGURE_EMBED_MODE = 'shared' } }
notebook-exec-ci = { cmd = 'python -m pytest --nbmake docs/docs/tutorials/ docs/docs/verification/ --nbmake-timeout=1200 --overwrite --color=yes -n auto -v', env = { EASYDIFFRACTION_ARTIFACT_ROOT = '.', EASYDIFFRACTION_FIGURE_EMBED_MODE = 'shared' } }
# Execute and overwrite outputs for the verification notebooks only (the
# verification-page subset of notebook-exec); nbmake runs every page, and
# a known-bad page is gated by its in-notebook known_discrepancy flag.
verification-exec = { cmd = 'python -m pytest --nbmake docs/docs/verification/ --overwrite --color=yes -n auto -v', env = { EASYDIFFRACTION_ARTIFACT_ROOT = 'tmp/tutorials', EASYDIFFRACTION_FIGURE_EMBED_MODE = 'shared' } }

notebook-prepare = { depends-on = [
  'notebook-convert',
  'notebook-tweak',
  'notebook-strip',
] }

########################
# 📚 Documentation Tasks
########################

docs-vars = "JUPYTER_PLATFORM_DIRS=1 PYTHONWARNINGS='ignore::RuntimeWarning'"
docs-pre = 'pixi run docs-vars python -m mkdocs'
# Copy the canonical Three.js snapshot into the (git-ignored) docs
# assets before any build/serve so MkDocs can serve it.
docs-sync-vendored-js = 'python tools/sync_docs_vendored_js.py'
docs-serve = { cmd = 'pixi run docs-pre serve -f docs/mkdocs.yml', depends-on = [
  'docs-sync-vendored-js',
] }
docs-serve-dirty = 'pixi run docs-serve --dirty'
# Strict build (fails on broken nav / internal references); used for the
# deploy and the CI docs check. Tutorials are not executed (mkdocs-jupyter
# execute: false). docs-serve is intentionally left non-strict.
docs-build = { cmd = 'pixi run docs-pre build --strict -f docs/mkdocs.yml', depends-on = [
  'docs-sync-vendored-js',
] }
# Inherits --strict; --no-directory-urls makes the built site browsable
# from disk (used by `all` so you can inspect it after verifying).
docs-build-local = 'pixi run docs-build --no-directory-urls'
docs-inventory-check = 'python -c "from pathlib import Path; p = Path(\"docs/site/objects.inv\"); raise SystemExit(0 if p.is_file() and p.stat().st_size > 0 else \"missing or empty docs/site/objects.inv\")"'

docs-deploy-pre = 'mike deploy -F docs/mkdocs.yml --push --branch gh-pages --update-aliases --alias-type copy'
docs-set-default-pre = 'mike set-default -F docs/mkdocs.yml --push --branch gh-pages'

docs-update-assets = 'python tools/update_docs_assets.py'

# Vendored JavaScript runtimes (Plotly cartesian bundle + Three.js).
# vendor-update-js re-fetches the pinned versions; vendor-check-js is a
# no-network drift guard for CI.
vendor-update-js = 'python tools/bump_vendored_js.py'
vendor-check-js = 'python tools/bump_vendored_js.py --check'

##############################
# 📦 Template Management Tasks
##############################

copier-copy = 'copier copy gh:easyscience/templates . --data-file ../diffraction/.copier-answers.yml --data template_type=lib'
copier-recopy = 'copier recopy --data-file ../diffraction/.copier-answers.yml --data template_type=lib'
copier-update = 'copier update --data-file ../diffraction/.copier-answers.yml --data template_type=lib'

#####################
# 🪝 Pre-commit Hooks
#####################

pre-commit-clean = 'pre-commit clean'
pre-commit-install = 'pre-commit install --hook-type pre-commit --hook-type pre-push --overwrite'
pre-commit-uninstall = 'pre-commit uninstall --hook-type pre-commit --hook-type pre-push'
pre-commit-setup = { depends-on = [
  'pre-commit-clean',
  'pre-commit-uninstall',
  'pre-commit-install',
] }

#################
# 🐙️ GitHub Tasks
#################

repo-wiki = 'gh api -X PATCH repos/easyscience/diffraction-lib -f has_wiki=false'
repo-discussions = 'gh api -X PATCH repos/easyscience/diffraction-lib -f has_discussions=true'
repo-description = "gh api -X PATCH repos/easyscience/diffraction-lib -f description='Diffraction data analysis'"
repo-homepage = "gh api -X PATCH repos/easyscience/diffraction-lib -f homepage='https://easyscience.github.io/diffraction-lib'"
repo-config = { depends-on = [
  'repo-wiki',
  'repo-discussions',
  'repo-description',
  'repo-homepage',
] }

master-protection = 'gh api -X POST repos/easyscience/diffraction-lib/rulesets --input .github/configs/rulesets-master.json'
develop-protection = 'gh api -X POST repos/easyscience/diffraction-lib/rulesets --input .github/configs/rulesets-develop.json'
gh-pages-protection = 'gh api -X POST repos/easyscience/diffraction-lib/rulesets --input .github/configs/rulesets-gh-pages.json'
branch-protection = { depends-on = [
  'master-protection',
  'develop-protection',
  'gh-pages-protection',
] }

pages-deployment = 'gh api -X POST repos/easyscience/diffraction-lib/pages --input .github/configs/pages-deployment.json'

github-labels = 'python tools/update_github_labels.py'

#########################
# ⚖️ SPDX License Headers
#########################

license-remove = 'python tools/license_headers.py remove src/ tests/ --exclude-from-pyproject-toml tool.ruff.exclude'
license-add = 'python tools/license_headers.py add src/ tests/ --exclude-from-pyproject-toml tool.ruff.exclude'
license-check = 'python tools/license_headers.py check src/ tests/ --exclude-from-pyproject-toml tool.ruff.exclude'

####################################
# 🚀 Other Development & Build Tasks
####################################

default-build = 'python -m build'
dist-build = 'python -m build --wheel --outdir dist'

npm-config = 'npm config set registry https://registry.npmjs.org/'
prettier-install = 'npm install --no-save --no-audit --no-fund prettier prettier-plugin-toml'

clean-pycache = "find . -type d -name '__pycache__' -prune -exec rm -rf '{}' +"

post-install = { depends-on = [
  'npm-config',
  'prettier-install',
  #'pre-commit-setup',
] }

##########################
# 🔗 Main Package Shortcut
##########################
easydiffraction = 'python -m easydiffraction'