httk-atomistic/pyproject.toml at main · httk/httk-atomistic · GitHub

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[build-system]
requires = ["setuptools>=77", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "httk-atomistic"
version = "2.1.2"
description = "httk₂ module for atomistic structures, their representations, and file I/O (CIF/mCIF, VASP, trajectories)."
readme = "README.md"
license = "AGPL-3.0-or-later"
license-files = ["LICENSE"]
requires-python = ">=3.12"
authors = [{ name = "Rickard Armiento", email = "rickard-gpg@armiento.net" }]
dependencies = [
  "httk-core>=2.1.2,<3",
]
keywords = [
  "Materials Discovery",
  "Materials Informatics",
  "Materials Science",
  "Machine Learning",
  "CIF",
  "Crystallography",
]
classifiers = [
  "Development Status :: 3 - Alpha",
  "Intended Audience :: Science/Research",
  "Operating System :: OS Independent",
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3 :: Only",
  "Programming Language :: Python :: 3.12",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Topic :: Scientific/Engineering :: Physics",
]
[project.optional-dependencies]
numpy = ["httk-core[numpy]>=2.1.2,<3"]
dev = [
  # Full-source type checks and tests cover these optional integrations.
  "httk-atomistic[default]",
  "ase",
  "pymatgen",
  "pytest>=8.0",
  "pytest-xdist>=3.6",
  "ruff>=0.16,<0.17",
  "pyright",
  "mypy",
  "pydoclint>=0.9,<1"
]
docs = [
  "sphinx",
  "furo",
  "myst-parser",
  "myst-nb",
  "sphinx-autodoc-typehints",
  "sphinx-copybutton",
  "sphinx-autoapi"
]
release = [
  "build>=1.2",
  "twine>=6.0",
]
# What most users want: the exact core plus the optional pieces that make the whole
# feature set reachable. spglib is needed only to recognize symmetry in a structure that
# carries none (a bare cell and site list); everything driven by a CIF, which supplies its
# own symmetry operations, works without it.
default = [
  "httk-atomistic[numpy]",
  "spglib>=2.0",
]

[project.urls]
Homepage = "https://httk.org"
Documentation = "https://docs.httk.org/httk-atomistic/"
Repository = "https://github.com/httk/httk-atomistic"
Issues = "https://github.com/httk/httk-atomistic/issues"

[tool.setuptools]
package-dir = {"" = "src"}

[tool.setuptools.packages.find]
where = ["src"]
namespaces = true

[tool.setuptools.package-data]
"httk.atomistic" = ["py.typed"]
# httk.atomistic.data is itself a package, so its data files are declared against it
# rather than through a "data/*" glob on the parent.
"httk.atomistic.data" = ["*.json.gz", "LICENSE", "README.md"]
"httk.registry.cli.atomistic" = ["py.typed"]
"httk.registry.io.atomistic" = ["py.typed"]
"httk.registry.entries.atomistic" = ["py.typed"]
"httk.registry.schemas.atomistic" = ["*.json", "LICENSE*", "README.md"]

[tool.pytest.ini_options]
testpaths = ["tests"]
addopts = "-n 16 -m 'not extended'"
markers = [
  "extended: full-depth test case; selected only by the extended test profile",
]

[tool.ruff]
target-version = "py312"
src = ["src", "examples"]
line-length = 120

[tool.pydoclint]
style = "sphinx"
arg-type-hints-in-docstring = false
check-return-types = false
check-yield-types = false
check-class-attributes = false
skip-checking-raises = true

[tool.ruff.lint]
# TRY002: raising plain Exception is accepted httk style.
# TRY004: the ValueError/TypeError choice is public API; do not churn it.
# BLE001: broad excepts deliberately isolate plugin/loader/handler failures.
ignore = ["TRY002", "TRY004", "BLE001"]

[tool.ruff.format]
# preserve replaces black's skip-string-normalization: existing quote styles are kept.
quote-style = "preserve"

[tool.pyright]
pythonVersion = "3.12"
include = ["src", "examples"]
# The examples import httk as an installed package would; point pyright at the
# in-tree sources so they resolve without relying on an editable install.
extraPaths = ["src"]
venvPath = ".."
venv = ".venv"
reportMissingImports = true

[tool.mypy]
python_version = "3.12"
files = ["src", "examples"]
mypy_path = ["src"]
namespace_packages = true
explicit_package_bases = true
warn_unused_ignores = true

[[tool.mypy.overrides]]
module = ["yaml", "markdown", "docutils", "docutils.*"]
ignore_missing_imports = true

# httk-serve is an optional peer distribution, not a dependency: examples/
# serve_structures_as_optimade.py imports it, but it is absent wherever only
# httk-atomistic's own dev extras are installed (its CI, for instance). Where it
# *is* on the path it is type-checked normally; this only stops the import itself
# from being an error when it is not. The matching pyright suppression is a
# file-level comment in that example.
[[tool.mypy.overrides]]
module = ["httk.serve.optimade", "httk.serve.optimade.*"]
ignore_missing_imports = true