pyproject.toml

# This Source Code Form is subject to the terms of the Mozilla Public
# License, v. 2.0. If a copy of the MPL was not distributed with this
# file, You can obtain one at https://mozilla.org/MPL/2.0/.

# Regarding pyproject.toml see
# - PEP 517 project metadata https://www.python.org/dev/peps/pep-0517
# - PEP 518 project metadata https://www.python.org/dev/peps/pep-0518
# - PEP 621 project metadata https://www.python.org/dev/peps/pep-0621

# First we define the build-system which we will probably alter the most
[build-system]
# TODO update this together with setup.cfg
requires = [
    "wheel",
    "setuptools>=46.0, <=59.2",
    "setuptools_scm[toml]>=6.2",
    "Cython>=0.28",
    # see https://github.com/scipy/oldest-supported-numpy/
    # should fix #310
    "oldest-supported-numpy; sys_platform != 'win32'",
    # TODO work-arounds for windows installations where -mno-cygwin is passed
    "numpy==1.19.5 ; sys_platform == 'win32' and python_version <= '3.9'",
    "numpy==1.21.5 ; sys_platform == 'win32' and python_version >= '3.10'",
]
build-backend = "setuptools.build_meta"

# Top most items are probably changed the most
[project]
requires-python = ">=3.7"

dependencies = [
    # TODO work-arounds for windows installations
    "numpy>=1.19.5 ; sys_platform == 'win32' and python_version <= '3.9'",
    "numpy>=1.21.5 ; sys_platform == 'win32' and python_version >= '3.10'",
    "numpy>=1.13 ; sys_platform != 'win32'",
    "scipy>=1.5.0",
    "netCDF4",
    "pyparsing>=1.5.7"
]


name = "sisl"
description = "Manipulation and post-processing of DFT output and creating tight-binding models for NEGF transport"
readme = "README.md"
license = {text = "MPL-2.0"}
keywords = ["tight-binding", "DFT", "LCAO", "NEGF", "physics"]

authors = [
    {name = "Nick Papior", email = "nickpapior@gmail.com"}
]
maintainers = [{name="sisl developers"}]

classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Environment :: Console",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: Mozilla Public License 2.0 (MPL 2.0)",
    "Operating System :: OS Independent",
    "Programming Language :: Python",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.7",
    "Programming Language :: Python :: 3.8",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Cython",
    "Topic :: Scientific/Engineering",
    "Topic :: Scientific/Engineering :: Physics",
    "Topic :: Utilities"
]

# We purposefully get the version dynamically
dynamic = ["version"]

[project.scripts]
sgeom = "sisl.geometry:sgeom"
sgrid = "sisl.grid:sgrid"
sdata = "sisl.utils._sisl_cmd:sisl_cmd"
stoolbox = "sisl_toolbox.cli:stoolbox_cli"


[project.urls]
Homepage = "https://zerothi.github.io/sisl"
Releases = "https://github.com/zerothi/sisl/releases"
Documentation = "https://zerothi.github.io/sisl"
Repository = "https://github.com/zerothi/sisl"
Source = "https://github.com/zerothi/sisl"


[project.optional-dependencies]

analysis = [
    "xarray >= 0.10.0",
    "tqdm"
]

viz = [
    "dill >= 0.3.2",
    "pathos",
    "pandas",
    "xarray >= 0.10.0",
    "scikit-image",

    "plotly",
    "matplotlib",
    "ase",
]

viz-plotly = [
    "dill >= 0.3.2",
    "pathos",
    "pandas",
    "xarray >= 0.10.0",
    "scikit-image",

    "plotly",
]

viz-matplotlib = [
    "dill >= 0.3.2",
    "pathos",
    "pandas",
    "xarray >= 0.10.0",
    "scikit-image",

    "matplotlib",
]

viz-blender = [
    "dill >= 0.3.2",
    "pathos",
    "pandas",
    "xarray >= 0.10.0",
    "scikit-image",
]

viz-ase = [
    "dill >= 0.3.2",
    "pathos",
    "pandas",
    "xarray >= 0.10.0",
    "scikit-image",

    "ase",
]

test = [
    "pytest",
    "pytest-cov",
    "pytest-env",
    "pytest-faulthandler",
    "coveralls",
    "tqdm",
    "dill >= 0.3.2",
    "pathos",
    "pandas",
    "xarray >= 0.10.0",
    "scikit-image",
    "matplotlib",
    "plotly",
    "ase"
]


[tool.pytest.ini_options]
testpaths = [
    "sisl"
]
markers = [
    "slow: mark a test as slow",
]

addopts = "-rXs --durations=20"



[tool.pylint]
[tool.pylint.master]
jobs = 6
ignore-paths = [
   ".*/tests/.*.py"
]

ignore-patterns = [
   "conftest.py",
   # This is autogenerated, but may be present
   "_version.py"
]

# Do not create false-positives for Cython extensions
extension-pkg-allow-list = [
   "sisl._math_small",
   "sisl._indices",
   "sisl._lattice",
   "sisl.io.siesta._siesta",
   "sisl.physics._bloch",
   "sisl.physics._matrix_k",
   "sisl.physics._matrix_dk",
   "sisl.physics._matrix_ddk",

   # external packages required
   "numpy",
   "scipy"
]

[tool.pylint.format]
# Currently no formatting rules

[tool.pylint.messages_control]
max-line-length = 110



disable = [
    "invalid-name",
    "missing-module-docstring",
    "redefined-builtin"
]



[tool.tox]

legacy_tox_ini = """
[tox]
minversion = 3.3.0
envlist = py37,py38,py39,py310
isolated_build = True

[testenv]
setenv =
    SISL_NUM_PROCS=1
    SISL_VIZ_NUM_PROCS=1
deps = -rdocs/requirements.txt
commands = pytest -s -rXs {posargs}
"""

[tool.setuptools_scm]
write_to = "sisl/_version.py"
fallback_version = "0.0.0.dev+$Format:%H$"

# Options for cibuildwheel
[tool.cibuildwheel]
build-verbosity = "3"
test-extras = "test"
# Instead of running pytest directly, we use a bash script that will set up
# the appropiate value for the SISL_FILES_TEST variable, a path pointing to
# the sisl-files directory, which contains files for testing.
test-command = "bash {project}/tools/build_tools/test_wheel.sh {project}"

[tool.cibuildwheel.macos]
# This is to allow building cross compilation of arm64 in macosx_x86_64
archs = ["x86_64", "universal2",  "arm64"]

[tool.cibuildwheel.windows]
# Use delvewheel on windows to gather all dll files.
before-build = "pip install delvewheel"
repair-wheel-command = "delvewheel repair --no-mangle-all --ignore-in-wheel -w {dest_dir} {wheel}"

[tool.isort]
# how should sorting be done
sections = ['FUTURE', 'STDLIB', 'THIRDPARTY', 'FIRSTPARTY', 'LOCALFOLDER']
src_paths = ["toolbox", "sisl"]
known_first_party = ["sisl_toolbox", "sisl"]
line_length=90
overwrite_in_place = true
extend_skip = ["sisl/__init__.py"]