mechanalyzer/pyproject.toml at dev · Auto-Mech/mechanalyzer · GitHub

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[project]
name = "mechanalyzer"
version = "0.2026.1"
description = "Tools for construction, manipulation, visualization of chemical mechanisms"
readme = "README.md"
dependencies = []
requires-python = ">=3.11"

[project.scripts]
mechanalyzer = "mechanalyzer.cli:main"

[dependency-groups]
test = ["pytest"]

[build-system]
build-backend = "hatchling.build"
requires = ["hatchling"]

# Hatchling configurations
[tool.hatch.build.targets.wheel]
packages = ["src/mechanalyzer", "src/ratefit", "src/thermfit"]

# Pixi configurations
[tool.pixi.workspace]
channels = ["conda-forge", "Auto-Mech"]
platforms = ["linux-64"]
preview = ["pixi-build"]

#   - Build
[tool.pixi.package]
name = "mechanalyzer"

[tool.pixi.package.build]
backend = { name = "pixi-build-python", version = "*" }

[tool.pixi.package.host-dependencies]
hatchling = "==1.26.3"

[tool.pixi.package.run-dependencies]
click = ">=8.2.1"
mako = ">=1.3.10"
matplotlib = ">=3.10.6"
networkx = ">=3.3"
numpy = ">=1.26"
pandas = ">=2.3.3"
python-igraph = ">=0.11.9"
pyyaml = ">=6.0.3"
scipy = ">=1.12"
autochem = ">=0.2025.0,<2.0.0"
autoio = ">=0.2025.0,<2.0.0"
autofile = ">=0.2025.0,<2.0.0"

#   - Environments
[tool.pixi.pypi-dependencies]
mechanalyzer = { path = ".", editable = true }

[tool.pixi.dependencies]
click = ">=8.2.1"
mako = ">=1.3.10"
matplotlib = ">=3.10.6"
networkx = ">=3.3"
numpy = ">=1.26"
pandas = ">=2.3.3"
python-igraph = ">=0.11.9"
pyyaml = ">=6.0.3"
scipy = ">=1.12"
autochem = ">=0.2025.0,<2.0.0"
autoio = ">=0.2025.0,<2.0.0"
autofile = ">=0.2025.0,<2.0.0"

[tool.pixi.feature.build.dependencies]
rattler-build = ">=0.47.1"
bumpver = ">=2025.1131,<2026"

[tool.pixi.environments]
test = ["test"]
build = ["build"]

#   - Tasks
[tool.pixi.feature.test.tasks]
test-examples = "pytest -v examples"
test-mechanalyzer = "pytest -v src/mechanalyzer"
test-ratefit = "pytest -v src/ratefit"
test = { depends-on = ["test-examples", "test-mechanalyzer", "test-ratefit"] }

[tool.pixi.feature.build.tasks]
upload = "rattler-build upload anaconda -o Auto-Mech *.conda"
current-version = "bumpver show -n | awk -F': ' '/Current Version: / {print $2}'"

[tool.bumpver]
current_version = "0.2026.1"
version_pattern = "MAJOR.YYYY.PATCH"
commit_message = "Release {new_version}"
tag_message = "{new_version}"
tag_scope = "default"
pre_commit_hook = "scripts/update_lockfile.sh"
post_commit_hook = ""
commit = true
tag = true
push = true

[tool.bumpver.file_patterns]
"pyproject.toml" = [
    'version = "{version}"',
]
"src/mechanalyzer/__init__.py" = [
    '__version__ = "{version}"',
]