[project]
name = "matbench-discovery"
version = "1.3.1"
description = "A benchmark for machine learning models on inorganic crystal"
authors = [{ name = "Janosh Riebesell", email = "janosh.riebesell@gmail.com" }]
readme = "readme.md"
license = "MIT"
license-files = ["license"]
keywords = [
  "force field",
  "geometry optimization",
  "high-throughput crystal structure stability prediction",
  "interatomic potential",
  "lattice vibrations",
  "machine learning",
  "materials discovery",
  "phonons",
  "thermal conductivity",
]
classifiers = [
  "Intended Audience :: Science/Research",
  "Operating System :: OS Independent",
  "Programming Language :: Python :: 3.14",
  "Topic :: Scientific/Engineering :: Artificial Intelligence",
  "Topic :: Scientific/Engineering :: Chemistry",
  "Topic :: Scientific/Engineering :: Physics",
]
requires-python = ">=3.14"
dependencies = [
  "ase>=3.28",
  "filelock>=3.29",
  "h5py>=3.11",
  "numpy>=2,<3",
  "pandas>=3,<4",
  "pymatgen>=2026.5.4",
  # strict pin on pymatviz due to https://github.com/janosh/matbench-discovery/issues/209
  "pymatviz[export]==0.18.0",
  "ruamel.yaml>=0.19.1",
  "scikit-learn>=1.8",
  "scipy>=1.17.1",
  "tqdm>=4.67.3",
]

[project.urls]
Homepage = "https://janosh.github.io/matbench-discovery"
Repo = "https://github.com/janosh/matbench-discovery"
Package = "https://pypi.org/project/matbench-discovery"

[project.optional-dependencies]
test = ["matbench-discovery[phonons]", "pytest-cov>=5", "pytest>=8.1", "jsonschema>=4"]
fetch-wbm-data = ["gdown>=5.2"]
# phono3py >=3.31 removed the MS-SMM19 RTA method used for Wigner transport.
# seekpath generates the high-symmetry q-path for the harmonic phonon sidecar
phonons = ["phono3py==3.30.0", "phonopy>=2.35", "seekpath>=2.1"]
# symmetry-analysis scripts + tests depend on moyopy
symmetry = ["moyopy>=0.12"]

[build-system]
requires = ["uv_build>=0.12"]
build-backend = "uv_build"

[tool.uv]
managed = false # stop uv run from creating a uv.lock

[tool.uv.build-backend]
module-name = "matbench_discovery"
module-root = ""
source-include = ["matbench_discovery/**/*.yml", "models/**/*.yml"]

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

[tool.ruff.lint]
select = ["ALL"]
ignore = [
  "C408", # unnecessary-collection-call
  "C901",
  "COM812",
  "CPY001", # missing-copyright-notice (repo has no per-file headers)
  "D205", # blank-line-after-summary
  "EM101",
  "EM102",
  "FIX002",
  "INP001",
  "PLC0415",
  "PLR2004",
  "PLR0913",
  "PLR0915",
  "PLR0912",
  "PLR0917",
  "PT006", # pytest-parametrize-names-wrong-type
  "PTH",
  "S108",
  "S603", # subprocess-without-shell-equals-true
  "SIM105", # suppressible-exception (try/except/pass is clearer with a why-comment)
  "T201",
  "TC001", # typing-only-first-party-import (TYPE_CHECKING blocks cost more lines than they save)
  "TC002", # typing-only-third-party-import
  "TC003", # typing-only-standard-library-import
  "TD",
  "TRY003",
  "TRY301",
]
pydocstyle.convention = "google"
isort.split-on-trailing-comma = false

[tool.ruff.lint.per-file-ignores]
"tests/*" = ["D103", "FBT001", "S101"]
"scripts/*" = ["D103", "D100", "D107", "D105", "ERA001"]
"models/*" = ["D102", "D103", "D100", "D107", "D105", "ERA001"]
"data/*" = ["ERA001", "S101"]

[tool.pytest.ini_options]
testpaths = ["tests"]
addopts = "-p no:warnings"
pythonpath = ["."]
markers = ["network: checks live remote URLs and release assets"]

[tool.codespell]
ignore-words-list = "nd,te,fpr,matris,titel"

[dependency-groups]
dev = ["prek>=0.4.5", "ty>=0.0.64"]

[tool.ty.environment]
python-version = "3.14"

[tool.ty.src]
# PEP 723 model scripts carry their own requires-python / deps; type-check the library instead.
exclude-scripts = true

[tool.ty.rules]
# The isolated hook has no project dependencies, so third-party imports are unresolved.
unresolved-import = "ignore"
unused-ignore-comment = "ignore"

[tool.typos.default]
locale = "en-us"
extend-ignore-re = [
  "`[0-9a-f]{7,40}`", # Git commit SHAs in backticks
]
extend-ignore-identifiers-re = [
  "\\balph_\\w+\\b", # alph_* identifiers
  "\\bi?[Cc]om[Ff]ormer\\w*\\b", # (i)Comformer, comformer + Config suffix
  "\\w*[Cc]ontracter\\w*\\b", # *Contracter* variations
  "\\w*strat\\w*\\b", # *strat* variations
]

[tool.typos.default.extend-words]
Skelton = "Skelton" # Names
Ono = "Ono"
Noe = "Noe"
Vaid = "Vaid"
AIMD = "AIMD" # ab-initio molecular dynamics
aimd = "aimd"
Ba = "Ba" # Chemical element: Barium
ba = "ba"
Commun = "Commun" # Journal: Commun, Comput
Comput = "Comput"
Formate = "Formate" # Chemistry: formate(s)
Formates = "Formates"
Nd = "Nd" # Chemical element: Neodymium
nd = "nd"
MatRIS = "MatRIS" # Model name
matris = "matris"
titel = "titel"
centre = "centre" # ICAMS official spelling in logo filename

[tool.typos.default.extend-identifiers]
FPR = "FPR" # False Positive Rate
fpr = "fpr"
MATRIS_PKG = "MATRIS_PKG" # MatRIS dependency
MATRIS_DEPS = "MATRIS_DEPS"