aiida-atomistic/pyproject.toml at develop · aiidateam/aiida-atomistic · GitHub

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[build-system]
build-backend = "flit_core.buildapi"
# build the package with [flit](https://flit.readthedocs.io)
requires = ["flit_core >=3.4,<4"]

[project]
authors = [{name = "The AiiDA Team", email = "mikibonacci@psi.ch"}]
classifiers = [
  "Programming Language :: Python",
  "Intended Audience :: Science/Research",
  "License :: OSI Approved :: MIT License",
  "Natural Language :: English",
  "Development Status :: 3 - Alpha",
  "Framework :: AiiDA"
]
dependencies = [
  "voluptuous",
  "ase",
  "pymatgen>=2022.1.20",
  "pydantic>=2.6",
  "scipy>=1.10"
]
description = "AiiDA plugin which contains data and methods for atomistic simulations"
dynamic = ["version"]  # read from aiida_atomistic/__init__.py
keywords = ["aiida", "plugin", "atomistic"]
license = {file = "LICENSE"}
# See https://www.python.org/dev/peps/pep-0621/
name = "aiida-atomistic"
readme = "README.md"
requires-python = ">=3.7"

[project.entry-points."aiida.data"]
"atomistic.structure" = "aiida_atomistic.data.structure.structure:StructureData"

[project.optional-dependencies]
docs = [
  'mkdocs<2',
  'mkdocs-material<10',
  'mkdocs-git-revision-date-localized-plugin',
  'mkdocstrings[python]'
]
pre-commit = [
  "pre-commit>=4.0",
  "pylint~=2.15.10"
]
run = [
  "aiida-core @ git+https://github.com/mikibonacci/aiida-core.git@dev/atomistic",
  "aiida-pseudo @ git+https://github.com/mikibonacci/aiida-pseudo.git@dev/atomistic",
  "aiida-quantumespresso @ git+https://github.com/mikibonacci/aiida-quantumespresso.git@dev/atomistic"
]
testing = [
  "pgtest~=1.3.1",
  "wheel~=0.31",
  "coverage[toml]",
  "pytest~=6.0",
  "pytest-cov",
  "six"
]

[project.urls]
Source = "https://github.com/aiidateam/aiida-atomistic"

[tool.coverage.run]
# Configuration of [coverage.py](https://coverage.readthedocs.io)
# reporting which lines of your plugin are covered by tests
source = ["aiida_atomistic"]

[tool.flit.module]
name = "aiida_atomistic"

[tool.isort]
force_sort_within_sections = true
known_aiida = ['aiida']
# Configuration of [isort](https://isort.readthedocs.io)
line_length = 120
sections = ['FUTURE', 'STDLIB', 'THIRDPARTY', 'AIIDA', 'FIRSTPARTY', 'LOCALFOLDER']

[tool.pylint.format]
max-line-length = 125

[tool.pylint.messages_control]
disable = [
  "too-many-ancestors",
  "invalid-name",
  "duplicate-code"
]

[tool.pytest.ini_options]
filterwarnings = [
  "ignore::DeprecationWarning:aiida:",
  "ignore:Creating AiiDA configuration folder:",
  "ignore::DeprecationWarning:plumpy:",
  "ignore::DeprecationWarning:yaml:"
]
# Configuration for [pytest](https://docs.pytest.org)
python_files = "test_*.py example_*.py"

[tool.tox]
legacy_tox_ini = """
[tox]
envlist = py38

[testenv]
usedevelop=True

[testenv:py{37,38,39,310}]
description = Run the test suite against a python version
extras = testing
commands = pytest {posargs}

[testenv:pre-commit]
description = Run the pre-commit checks
extras = pre-commit
commands = pre-commit run {posargs}

[testenv:docs]
description = Build the documentation
extras = docs
commands = mkdocs build --strict
commands_post = echo "open file://{toxinidir}/docs/build/html/index.html"
"""