pyproject.toml

[build-system]
build-backend = 'mesonpy'
requires = ["meson-python",
            "meson>=1.6",
            "ninja",
            "packaging",
            "numpy>=1.24.0"]

[tool.meson-python.args]
setup = ['--vsenv', '-Dpython_only=false']

[project]
name = "Euphonic"
description = "Euphonic calculates phonon bandstructures and inelastic neutron scattering intensities from modelling code output (e.g. CASTEP)"
requires-python = ">=3.10"
readme = "README.rst"
license = {text = "GPLv3"}
keywords = [
    "Python",
    "physics",
    "phonons",
    "inelastic neutron scattering",
    "CASTEP",
    "Phonopy",
    "force constants"
]
classifiers = [
    "Development Status :: 4 - Beta",
    "Environment :: Console",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
    "Programming Language :: C",
    "Programming Language :: Python :: 3",
    "Topic :: Scientific/Engineering :: Physics",
]
dependencies = [
    "packaging",
    "numpy>=1.24.0",
    "scipy>=1.10",
    "seekpath>=2.2.1,<3",
    "spglib>=2.1.0",
    "pint>=0.22",
    "threadpoolctl>=3.0.0",
    "toolz>=0.12.1",
    "typing_extensions~=4.0"
]
dynamic = ["version"]

[project.urls]
Homepage = "https://github.com/pace-neutrons/Euphonic"
Repository = "https://github.com/pace-neutrons/Euphonic.git"
"Bug Tracker" = "https://github.com/pace-neutrons/Euphonic/issues"
documentation = "https://euphonic.readthedocs.io/en/stable/"

[dependency-groups]
min_reqs = [
    "numpy==1.24.0",
    "scipy==1.10.0",
    "spglib==2.1.0",
    "seekpath==2.2.1",
    "pint==0.22",
    "matplotlib==3.8",
    # h5py 3.6 has no wheels for Linux ARM or macOS; use 3.7 there instead.
    "h5py==3.6; sys_platform != 'darwin' and (sys_platform != 'linux' or platform_machine not in 'aarch64 arm64')",
    "h5py==3.7; sys_platform == 'darwin' or (sys_platform == 'linux' and platform_machine in 'aarch64 arm64')",
    "PyYAML==6.0",
    "threadpoolctl==3.0.0",
    "toolz==0.12.1"
]
test = ["mock", "pytest>=9.0.3,<10.0", "pytest-cov", "pytest-mock", "pytest-lazy-fixtures", "pytest-xdist", "pytest-xvfb", "python-slugify"]
ci = ["tox==4.30.3"]
docs = [
 "numpy==2.2.6",
 "setuptools==83.0.0",
 "sphinx~=8.1.0",
 "sphinx-argparse==0.5.2",
 "sphinx-rtd-theme==3.1.0",
 "wheel==0.47.0",
]
dev = [
    {include-group = "test"},
    {include-group = "ci"},
]

[project.optional-dependencies]
matplotlib = ["matplotlib>=3.8.0"]
phonopy-reader = ["h5py>=3.6.0", "PyYAML>=6.0"]
# brille build on ARM-Linux is currently a bad time; skip it so tests run properly
brille = ["brille>=0.7.0; sys_platform != 'linux' or platform_machine not in 'aarch64 arm64'"]

[project.scripts]
euphonic-brille-convergence = "euphonic.cli.brille_convergence:main"
euphonic-dispersion = "euphonic.cli.dispersion:main"
euphonic-dos = "euphonic.cli.dos:main"
euphonic-optimise-dipole-parameter = "euphonic.cli.optimise_dipole_parameter:main"
euphonic-show-sampling = "euphonic.cli.show_sampling:main"
euphonic-intensity-map = "euphonic.cli.intensity_map:main"
euphonic-powder-map = "euphonic.cli.powder_map:main"

[tool.uv]
conflicts = [
  [{group = 'min_reqs'}, {group = 'docs'}],
  [{group = 'min_reqs'}, {group = 'dev'}],
]

[tool.pytest.ini_options]
markers = [
    "brille: test requires 'brille' extra",
    "c_extension: test requires C extension to be available",
    "matplotlib: test requires 'matplotlib' extra",
    "multiple_extras: test requires multiple extras to be installed",
    "phonopy_reader: test requires 'phonopy-reader' extra",
    "vasp_reader: test requires 'phonopy-reader' extra",
]

[tool.ruff]
line-length = 79
extend-exclude = ["doc/source/conf.py"]

[tool.ruff.lint]
preview = true
explicit-preview-rules = true
select = [
       "ERA001",  # Eradicate commented-out code
       "YTT",     # Flake8-2020
       # "ANN",   # Full type annotation, not realistic right now
       "ASYNC",
       "S",       # Security (flake8-bandit)
       "BLE",     # flake8-blind-except
       "FBT",     # flake8-boolean-trap: don't use positional boolean arguments. Fixable, but API-breaking.
       "B",       # flake8-bugbear
       "A",       # flake8-builtins
       "COM",     # flake8-commas
       "C4",      # flake8-comprehensions
       "T10",     # flake8-debugger
       "EM",      # flake8-errmsg
       "EXE",     # flake8-executable
       "FIX",     # flake8-fixme (leftover FIXME, TODO etc.)
       "FA",      # flake8-future-annotations
       "INT",     # flake8-gettext
       "ISC",     # flake8-implicit-str-concat
       "ICN",     # flake8-import-conventions
       "LOG",     # flake8-logging
       "G",       # flake8-logging-format
       "INP",     # flake8-no-pep420
       "PIE",     # flake8-pie
       # "PYI",     # flake8-pyi : requires typing_extensions or python3.11
       # "PT",      # flake8-pytest-style : good stuff, worth its own PR
       "Q",       # flake8-quotes
       "RSE",     # flake8-raise
       "RET",     # flake8-return
       # "SLF",     # flake8-self : would be good to take a closer look at some of this private attribute access
       "SIM",     # flake8-simplify
       "SLOT",    # flake8-slots
       "TID",     # flake8-tidy-imports
       "TD",      # flake8-todos
       "TC",      # flake8-type-checking
       "ARG",     # flake8-unused-arguments
       "PTH",     # flake8-use-pathlib
       "FLY",     # flynt
       "I",       # isort
       "C90",     # mccabe : code complexity metric
       "NPY",     # NumPy-specific rules
       "N",       # pep8-naming
       "PERF",    # Perflint
       "F401",    # unused-import
       "E",       # pycodestyle error
       "W",       # pycodestyle warning
       "DOC",     # pydoclint
       # "D",     # 2000 errors, code sprint material?
       "F",
       "PGH",     # pygrep-hooks
       "PLC",     # pylint convention
       "PLE",     # pylint error
       # "PLR",   # pylint refactor; 71 errors, own PR needed
       "PLR0203", # no-staticmethod-decorator
       "PLR5501", # collapsible-else-if
       "PLW",     # pylint warning
       "UP",      # pyupgrade
       "FURB",    # refurb
       "RUF",     # Ruff-specific rules
       "TRY",     # tryceratops
]
ignore = [
       "S101",    # Use of except
       "COM812",  # Trailing comma, conflicts with ruff format
       "CPY001",  # Missing copyright notice at top of every file. Not for us.
       "T20",     # flake8-print forbids use of print and pprint.
       "PERF203", # No try-except in loop. Micro-optimisation, not relevant for Py 3.11+
       "PLE1300", # Pint introduces format character P, ruff doesn't recognise it
       "PTH123",  # Replace with Path.open()
       ]
task-tags = ["Note"]  # Avoid false positives for ERA001 on lines like "# Note: CODE-LIKE-THINGS"

[tool.ruff.lint.flake8-bugbear]
# Allow default arguments like, e.g., `width: Quantity = Quantity(0.01, 'meV')`.
extend-immutable-calls = ["euphonic.Quantity", "euphonic.ureg.Quantity"]

[tool.ruff.lint.flake8-quotes]
inline-quotes = "single"

[tool.ruff.lint.isort]
force-sort-within-sections = true

[tool.ruff.lint.mccabe]
max-complexity = 20

[tool.ruff.lint.pep8-naming]
extend-ignore-names = ["k_B", "H_ab", "Q"]

[tool.ruff.lint.per-file-ignores]
"build_utils/*" = ["E501"]  # Long lines
"tests_and_analysis/test/**/*" = [
    "ARG",    # pytest fixtures can look like unused arguments
    "RUF012", # declaring sample data inside test classes is tidy
    "E501",   # long lines seem more common with verbose test names
    ]
"tests_and_analysis/test/run_tests.py" = ["FBT"]  # Boolean positional arg; not public API, low risk
"euphonic/isotopes/_legacy.py" = ["PLC0415"]  # Imports inside functions to avoid loop
"euphonic/version.py" = ["Q000"]  # Source build prefers double quotes here

[tool.ruff.format]
# Prefer single quotes over double quotes.
quote-style = "single"

[tool.coverage.run]
branch = true
source = ["euphonic"]
parallel = true
data_file = ".coverage"
relative_files = true

[tool.coverage.paths]
source = [
    "euphonic",
    "*/site-packages/euphonic",
    "*/*/euphonic/.tox/*/lib/python*/site-packages/euphonic",
    ".tox/*/lib/python*/site-packages/euphonic",
    ".tox/*/Lib/site-packages/euphonic",
]

[tool.coverage.report]
show_missing = true
exclude_lines = [
    "pragma: no cover",
    "@overload",
    "if TYPE_CHECKING:",
]

[tool.coverage.xml]
output = "coverage.xml"