pyproject.toml

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

[project]
name = "quacc"
description="A platform to enable high-throughput, database-driven quantum chemistry and computational materials science"
version = "0.11.8"
readme = "README.md"
license = { text = "BSD-3" }
authors = [{ name = "Andrew S. Rosen", email = "asrosen@princeton.edu" }]
maintainers = [{ name = "Andrew S. Rosen", email = "asrosen@princeton.edu" }]
keywords = ["high-throughput", "automated", "workflow", "dft"]
classifiers = [
    "Development Status :: 4 - Beta",
    "Intended Audience :: Science/Research",
    "Programming Language :: Python :: 3",
    "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 = ">=3.10"
dependencies = [
    "ase>=3.23.0", # for Atoms object and calculators
    "custodian>=2024.10.15", # for automated error corrections
    "emmet-core>=0.80.0", # for pre-made schemas
    "maggma>=0.64.0", # for database handling
    "monty>=2024.5.15", # miscellaneous Python utilities
    "numpy>=1.25.0", # for array handling
    "psutil", # for getting compute architecture details
    "pydantic>=2.0.1", # for settings management
    "pydantic-settings>=2.2.0", # for settings management
    "pymatgen>=2024.5.31", # for structure manipulation
    "ruamel.yaml>=0.17.40", # for YAML
    "typer>=0.12.1", # for the CLI
]

[project.optional-dependencies]
covalent = ["covalent>=0.234.1-rc.0; platform_system!='Windows'", "covalent-cloud>=0.39.0; platform_system!='Windows'"]
dask = ["dask[distributed]>=2023.12.1", "dask-jobqueue>=0.8.2"]
defects = ["pymatgen-analysis-defects>=2023.8.22", "shakenbreak>=3.2.0"]
jobflow = ["jobflow[fireworks]>=0.1.14", "jobflow-remote>=0.1.0"]
mlp = ["matgl>=1.1.2", "chgnet>=0.3.3", "mace-torch>=0.3.3", "torch-dftd>=0.4.0"]
mp = ["atomate2>=0.0.14"]
newtonnet = ["newtonnet>=1.1"]
parsl = ["parsl[monitoring]>=2024.5.27; platform_system!='Windows'"]
phonons = ["phonopy>=2.20.0", "seekpath>=2.1.0"]
prefect = ["prefect[dask]>=2.19.0", "dask-jobqueue>=0.8.2"]
redun = ["redun>=0.16.2"]
sella = ["sella>=2.3.4"]
tblite = ["tblite>=0.3.0; platform_system=='Linux'"]
dev = ["pytest>=7.4.0", "pytest-cov>=3.0.0", "ruff>=0.0.285"]
docs = [
    "blacken-docs>=1.16.0",
    "mkdocs-material>=9.5.16",
    "mkdocstrings[python]>=0.22.0",
    "mkdocs-gen-files>=0.5.0",
    "mkdocs-literate-nav>=0.6.0",
    "pillow>=10.0.0",
    "cairosvg>=2.7.1"
]

[project.scripts]
quacc = "quacc._cli.quacc:app"

[project.urls]
repository = "https://github.com/Quantum-Accelerators/quacc"
documentation = "https://quantum-accelerators.github.io/quacc/"
changelog = "https://github.com/Quantum-Accelerators/quacc/blob/main/CHANGELOG.md"

[tool.setuptools.package-data]
quacc = ["py.typed"]
"quacc.calculators.vasp.presets" = ["*.yaml"]
"quacc.calculators.espresso.presets" = ["*.yaml"]

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

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

[tool.black]
exclude = '''
/(
    \.git
  | \.tox
)/
'''
skip-magic-trailing-comma = true

[tool.isort]
profile = 'black'
skip_gitignore = true

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

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

[tool.ruff]
lint.select = [
  "A",      # flake8-builtins
  "ARG",    # flake8-unused-arguments
  "ASYNC",  # flake8-async
  "ASYNC1", # flake8-async1
  "B",      # flake8-bugbear
  "C4",     # flake8-comprehensions
  "DTZ",    # flake8-datetimez
  "E",      # pycodestyle error
  "EXE",    # flake8-executable
  "F",      # pyflakes
  "FA",     # flake8-future-annotations
  "FLY",    # flynt
  "I",      # isort
  "ICN",    # flake8-import-conventions
  "INT",    # flake8-gettext
  "ISC",    # flake8-implicit-str-concat
  "LOG",    # flake8-logging
  "NPY",    # numpy-specific rules
  "PD",     # pandas-vet
  "PERF",   # perflint
  "PIE",    # flake8-pie
  "PL",     # pylint
  "PT",     # flake8-pytest-style
  "PTH",    # flake8-use-pathlib
  "PYI",    # flake8-pyi
  "Q",      # flake8-quotes
  "RET",    # flake8-return
  "RSE",    # flake8-raise
  "RUF",    # Ruff-specific rules
  "SIM",    # flake8-simplify
  "SLOT",   # flake8-slots
  "T20",    # flake8-print
  "TCH",    # flake8-type-checking
  "TID",    # flake8-tidy-imports
  "UP",     # pyupgrade
  "W",      # pycodestyle warning
  "YTT",    # flake8-2020
]
lint.ignore = [
  "E501",   # Line too long
  "ISC001",   # single-line-implicit-string-concatenation
  "PLR",    # Design related pylint codes
  "PERF203",  # try-except-in-loop
  "PT004",  # Fixture does not return anything
  "RET505", # Unnecessary `elif` after `return`
]
src = ["src"]
lint.pydocstyle.convention = "numpy"
lint.isort.known-first-party = ["quacc"]
lint.isort.required-imports = ["from __future__ import annotations"]
lint.isort.split-on-trailing-comma=false
extend-include = ["*.ipynb"]

[tool.ruff.format]
docstring-code-format = true
skip-magic-trailing-comma = true

[tool.ruff.lint.per-file-ignores]
"__init__.py" = ["F401"]
"tests/**" = ["ANN", "ARG", "D", "E402", "PTH", "S101"]
"src/quacc/settings.py" = ["FBT003", "TCH002", "UP007"]

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

[tool.mypy]
ignore_missing_imports = true
namespace_packages = true
explicit_package_bases = true
no_implicit_optional = false
disable_error_code = "annotation-unchecked"