pyproject.toml

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


[project]
name = "mattext"
description = "A framework for text-based materials modeling"
version = "0.0.1"
readme = "README.md"
license = { text = "MIT" }
authors = [
  { name = "Nawaf Alampara", email = "nawaf.pvt@gmail.com" },
  { name = "Kevin Jablonka", email = "mail@kjablonka.com" },
]
keywords = ["LLM", "Inverse-Design"]
classifiers = [
  "Development Status :: 3 - Alpha",
  "Intended Audience :: Science/Research",
  "Programming Language :: Python :: 3",
  "Programming Language :: Python :: 3.9",
  "Programming Language :: Python :: 3.10",
  "Programming Language :: Python :: 3.11",
  "Programming Language :: Python :: 3.12",
  "Intended Audience :: Science/Research",
  "Topic :: Scientific/Engineering",
  "Operating System :: Microsoft :: Windows",
  "Operating System :: Unix",
  "Operating System :: MacOS",
]
requires-python = ">=3.9, <3.13"
dependencies = [
  "matbench @ git+https://github.com/materialsproject/matbench.git", # https://github.com/materialsproject/matbench/issues/269
  "xtal2txt",
  "transformers",
  "tokenizers",
  "datasets",
  "hydra-core",
  "torch",
  "accelerate",
  "hydra-submitit-launcher",
  "python-dotenv",
  "pystow",
  "wandb",
  "fire",
  "peft",
  "trl",
  "bitsandbytes",
  "loguru",
]

[project.optional-dependencies]
dev = [
  "jupyter",
  "docformatter",
  "pytest",
  "pytest-cov",
  "ruff",
  "bump-my-version",
]

docs = [
  "mkdocs-material>=9.4.0",
  "mkdocstrings[python]>=0.22.0",
  "mkdocs-gen-files>=0.5.0",
  "mkdocs-literate-nav>=0.6.0",
]

decoder = ["pyxtal"]

[tool.setuptools.package-data]
template = ["py.typed"]

[tool.pyright]
include = ["template"]
exclude = ["**/__pycache__"]

[tool.pytest.ini_options]
minversion = "6.0"
addopts = ["-p no:warnings", "--import-mode=importlib"]
xfail_strict = true
log_cli_level = "warn"
testpaths = ["tests"]


[tool.coverage.run]
source = ["src"]

[tool.coverage.report]
exclude_also = [
  "if TYPE_CHECKING:",
  "if __name__ == .__main__.:",
  "except ImportError",
]

[tool.ruff]
select = [
  "E",
  "F",
  "W",   # flake8
  "B",   # flake8-bugbear
  "I",   # isort
  "ARG", # flake8-unused-arguments
  "C4",  # flake8-comprehensions
  "EM",  # flake8-errmsg
  "ICN", # flake8-import-conventions
  "ISC", # flake8-implicit-str-concat
  "G",   # flake8-logging-format
  "PGH", # pygrep-hooks
  "PIE", # flake8-pie
  "PL",  # pylint
  "PT",  # flake8-pytest-style
  "PTH", # flake8-use-pathlib
  "RET", # flake8-return
  "RUF", # Ruff-specific
  "SIM", # flake8-simplify
  "T20", # flake8-print
  "UP",  # pyupgrade
  "YTT", # flake8-2020
  "EXE", # flake8-executable
  "NPY", # NumPy specific rules
  "PD",  # pandas-vet
]
extend-ignore = [
  "PLR",   # Design related pylint codes
  "E501",  # Line too long
  "PT004", # Use underscore for non-returning fixture (use usefixture instead)
  "B028",  # No explicit stacklevel
  "EM101", # Exception must not use a string literal
  "EM102", # Exception must not use an f-string literal
]
typing-modules = ["mypackage._compat.typing"]
src = ["src"]
unfixable = [
  "T20",  # Removes print statements
  "F841", # Removes unused variables
]
exclude = []
flake8-unused-arguments.ignore-variadic-names = true
extend-exclude = ["tests"]
pydocstyle.convention = "numpy"
isort.known-first-party = ["template"]

[tool.docformatter]
pre-summary-newline = true
black = true


[tool.bumpversion]
current_version = "0.0.1-dev"
commit = true
commit_args = "--no-verify --allow-empty"
tag = true
tag_name = "{new_version}"
allow_dirty = true
parse = "(?P<major>\\d+)\\.(?P<minor>\\d+)\\.(?P<patch>\\d+)(\\.(?P<dev>post)\\d+\\.dev\\d+)?"
serialize = [
  "{major}.{minor}.{patch}.{dev}{$PR_NUMBER}.dev{distance_to_latest_tag}",
  "{major}.{minor}.{patch}",
]
message = "Version updated from {current_version} to {new_version}"


[tool.bumpversion.parts.dev]
values = ["release", "post", "dev"]