pymatviz/pyproject.toml at main · janosh/pymatviz · GitHub

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[project]
name = "pymatviz"
version = "0.18.0"
description = "A toolkit for visualizations in materials informatics"
authors = [{ name = "Janosh Riebesell", email = "janosh.riebesell@gmail.com" }]
readme = "readme.md"
license = { file = "license" }
keywords = [
  "chemistry",
  "crystallography",
  "data analysis",
  "data visualization",
  "materials informatics",
  "plotly",
]
classifiers = [
  "Programming Language :: Python :: 3 :: Only",
  "Programming Language :: Python :: 3.12",
  "Programming Language :: Python :: 3.13",
  "Programming Language :: Python :: 3.14",
]
urls = { Homepage = "https://github.com/janosh/pymatviz" }
requires-python = ">=3.12"
dependencies = [
  "anywidget>=0.9.18",
  "moyopy[interface]>=0.8",
  "numpy>=2",
  "pandas[output-formatting,xml]>=2.2", # output-formatting needed for pandas Stylers,
  # see https://github.com/pandas-dev/pandas/blob/-/pyproject.toml
  "plotly>=6.4",
  "pymatgen>=2025.10.7",
  "pyyaml>=6",
  "scikit-learn>=1.5",
  "scipy>=1.14",
]

[project.optional-dependencies]
make-assets = ["matminer>=0.9"]
gh-pages = ["jupyter>=1.1", "lazydocs>=0.4", "nbconvert>=7.16"]
phonons = ["phonopy>=2.31"] # only needed if user passes in phonopy objects
test = [
  "kaleido>=1.2.0",
  "pymatviz[clustering, phonons]",
  "pytest-cov>=6",
  "pytest-split>=0.9",
  "pytest>=8",
]
export = ["kaleido>=1.2.0", "playwright>=1.40"]
brillouin = ["seekpath>=2.1"]
clustering = [
  "matminer>=0.9",
  "umap-learn>=0.5.12",
  "pynndescent>=0.6", # keeps numba/llvmlite on Python 3.12+ compatible releases
]

[build-system]
requires = ["uv_build>=0.11.8"]
build-backend = "uv_build"

[tool.uv.build-backend]
module-name = "pymatviz"
module-root = ""
source-include = ["pymatviz/**/*.csv", "pymatviz/**/*.yml"]
source-exclude = [".venv"]

[tool.pytest.ini_options]
testpaths = ["tests"]
addopts = "-p no:warnings"

[tool.ruff]
output-format = "concise"

[tool.ruff.lint]
select = ["ALL"]
ignore = [
  "ANN401", # Any-type
  "C408", # unnecessary-collection-call
  "C901", # complex-structure
  "CPY001", # missing copyright notice
  "COM812", # trailing comma missing
  "D205", # 1 blank line required between summary line and description
  "E731", # do not assign a lambda expression, use a def
  "EM101", # raw-string-in-exception
  "EM102", # f-string-in-exception
  "ERA001", # dead code
  "FIX002", # line-contains-todo
  "PLC0415", # import should be at top-level
  "PLR0911", # too-many-return-statements
  "PLR0912", # too-many-branches
  "PLR0913", # function-with-too-many-arguments
  "PLR0915", # too-many-statements
  "PLR0917", # too-many-positional-arguments
  "PLR2004", # magic-number-comparison
  "PTH", # prefer pathlib over os.path
  "S108", # Probable insecure usage of temporary file or directory
  "SIM105", # Use contextlib.suppress instead of try-except-pass
  "SLF001", # Access private class members
  "TD", # TODO related
  "TRY003", # Avoid specifying long messages outside exception class
]
pydocstyle.convention = "google"
isort.lines-after-imports = 2
isort.split-on-trailing-comma = false
pep8-naming.ignore-names = ["E_kin", "E_pot", "E_tot", "kT"]

[tool.ruff.format]
docstring-code-format = true

[tool.ruff.lint.per-file-ignores]
"__init__.py" = ["F401"] # unused-import
"**/tests/*" = [
  "D100", # missing-module-docstring
  "D103", # missing-function-docstring
  "D107", # missing-init-docstring
  "FBT001", # boolean-type-hint-positional-argument
  "INP001", # implicit-namespace-package
  "PLR2004", # magic-value-comparison
  "S101", # use of assert
]
"examples/*" = [
  "INP001", # implicit-namespace-package
  "T201", # print found
]
"assets/scripts/*" = [
  "INP001", # implicit-namespace-package
  "T201", # print found
]

[dependency-groups]
dev = ["prek>=0.3.11", "ty>=0.0.34"]

[tool.ty.rules]
unused-ignore-comment = "ignore"

[[tool.ty.overrides]]
# examples and asset scripts import heavy optional deps (torch, mace, mp_api, dash,
# marimo, matbench-discovery, ...) that aren't part of any pymatviz extra
include = ["examples/**", "assets/scripts/**"]
rules = { unresolved-import = "ignore", unsupported-operator = "ignore", invalid-return-type = "ignore" }