simstack-control/pyproject.toml at main · simstack/simstack-control · GitHub

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[project]
name = "simstack-control"
version = "0.1.0"
description = "Command line tools for inspecting, uploading, submitting, and monitoring SimStack nodes"
readme = "README.md"
requires-python = ">=3.12, <3.13"
license = { text = "MIT" }
authors = [
    { name = "Wolfgang Wenzel", email = "wolfgang.wenzel@kit.edu" },
]
dependencies = [
    "simstack",
    "molecular_qm_models",
    "molecular_qm_orca",
]

[project.scripts]
simstack_inspect = "simstack_control.inspect_cli:main"
simstack_upload = "simstack_control.upload_cli:main"
simstack_submit = "simstack_control.submit_cli:main"
simstack_monitor = "simstack_control.monitor_cli:main"

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

[tool.hatch.build.targets.wheel]
packages = ["src/simstack_control"]

[tool.uv.sources]
simstack = { git = "https://github.com/simstack/simstack.git", rev = "ww/new-features" }
molecular_qm_models = { git = "https://github.com/simstack/molecular_qm_models.git" }
molecular_qm_orca = { git = "https://github.com/simstack/molecular_qm_orca.git" }

[tool.uv]
override-dependencies = [
    "simstack @ git+https://github.com/simstack/simstack.git@ww/new-features",
    "molecular_qm_models @ git+https://github.com/simstack/molecular_qm_models.git",
    "molecular_qm_orca @ git+https://github.com/simstack/molecular_qm_orca.git",
    "numpy==2.5.0",
]
constraint-dependencies = [
    "numpy==2.5.0",
]

[dependency-groups]
dev = [
    "pytest>=8.4.2",
    "pytest-asyncio>=1.3.0",
    "python-semantic-release>=10.6.2",
]

[tool.pytest.ini_options]
asyncio_mode = "auto"
asyncio_default_fixture_loop_scope = "session"
asyncio_default_test_loop_scope = "session"
testpaths = ["tests"]
pythonpath = ["src", "examples"]

[tool.semantic_release]
version_toml = [
    "pyproject.toml:project.version",
]
version_variables = [
    "src/simstack_control/__init__.py:__version__",
]
build_command = "uv build"
tag_format = "v{version}"
commit_message = "{version}\n\nAutomatically generated by python-semantic-release [skip ci]"

[tool.semantic_release.branches.main]
match = "(main|master)"
prerelease_token = "rc"
prerelease = false

[tool.semantic_release.changelog.default_templates]
changelog_file = "CHANGELOG.md"

[tool.semantic_release.remote]
type = "github"

[tool.semantic_release.publish]
dist_glob_patterns = ["dist/*"]
upload_to_vcs_release = true