api-examples/pyproject.toml at main · mat3ra/api-examples · GitHub

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[project]
name = "mat3ra-notebooks-utils"
dynamic = ["version"]
description = "Mat3ra notebooks utilities."
readme = "README.md"
requires-python = ">=3.10"
dependencies = []

[project.optional-dependencies]
auxilary = [
  "pydantic",
  "matplotlib>=3.4.1",
  "pandas>=1.5.3",
]
jupyterlite = [
  "pyyaml",
  "matplotlib>=3.4.1",
  "plotly>=5.18",
  "ipython>=8.0",
  "ipywidgets>=8.0",
]
utils_standata = [
  "mat3ra-utils",
  "mat3ra-standata",
]
api = [
  "mat3ra-api-client",
]
materials = [
  # ase >=3.25.0 is required for supercell to be generated,
  # otherwise on 3.21.1 we encountered negative number of atoms during supercell generation
  "ase>=3.25.0",
  # numpy <=2.0.0 is required for pymatgen 2024.4.13
  "numpy<=2.0.0",
  "mat3ra-notebooks-utils[auxilary]",
  "mat3ra-notebooks-utils[utils_standata]",
  "pymatgen==2024.4.13",
  "pymatgen-analysis-defects<=2024.4.23",
  "mat3ra-made",
  "mat3ra-periodic-table"
]
workflows = [
  "mat3ra-notebooks-utils[materials]",
  "mat3ra-esse",
  "mat3ra-mode",
  "mat3ra-wode",
  "mat3ra-ade",
  "mat3ra-prode",
  "mat3ra-ide",
  "mat3ra-notebooks-utils[api]"
]
all = [
  "mat3ra-notebooks-utils[workflows]",
  "mat3ra-notebooks-utils[jupyterlite]",
]

# Install all above dependencies in colab
colab = ["mat3ra-notebooks-utils"]

# ToDo: figure out necessary packages
jupyterlab = [
  "jupyterlab>=3.0.17",
  "nbconvert>=6.0.7",
]
dev = [
  "pre-commit>=3.3.3",
  "pip-tools>=6.13.0",
]
tests = [
  "pydantic",
  "pytest",
  "pytest-asyncio",
  "pytest-cov",
  "mat3ra-wode",
  "mat3ra-standata",
]
docs = [
  "mkdocs>=1.4.3",
  "mkdocs-material>=9.1.17",
  "mkdocs-same-dir>=0.1.2",
  "mkdocs-exclude>=1.0.2",
  "mkdocs-jupyter>=0.24.1",
  "nbstripout>=0.6.1",
]
forcefields = [
  "mattersim>=1.2.0",
  # WARNING: mattersim will automatically upgrade numpy and pymatgen
  # This WILL conflict with base project dependencies
  # Use this optional dependency ONLY in isolated environments
  "fairchem-core>=0.3.0",
]
all_dev = [
  "mat3ra-notebooks-utils[all]",
  "mat3ra-notebooks-utils[dev]",
  "mat3ra-notebooks-utils[tests]",
  "mat3ra-notebooks-utils[docs]",
  "mat3ra-notebooks-utils[forcefields]",
]
[project.urls]
homepage = "https://exabyte-io.github.io/api-examples"
documentation = "https://exabyte-io.github.io/api-examples"
repository = "https://github.com/Exabyte-io/api-examples"

[build-system]
requires = ["setuptools>=64", "setuptools_scm[toml]>=6.2", "wheel"]
build-backend = "setuptools.build_meta"

[tool.setuptools_scm]
git_describe_command = "git describe --tags --long"

[tool.setuptools.packages.find]
where = ["src/py"]

[tool.setuptools.package-data]
"mat3ra.notebooks_utils" = [
  "core/api/settings.json",
  "ipython/web/renderjson.*",
]


[tool.black]
line-length = 120
target-version = ['py310']
# 'extend-exclude' excludes files or directories in addition to the defaults
extend-exclude = '''
(
    examples\/.*\/.*\.py
  | other\/.*\/.*\.(py|ipynb)
)
'''

[tool.ruff]
# Exclude a variety of commonly ignored directories.
extend-exclude = [
  "examples/**/*.py",
  "other/**/*.py",
]
line-length = 120
target-version = "py38"

[tool.isort]
profile = "black"
multi_line_output = 3
include_trailing_comma = true

[tool.mypy]
python_version = "3.10"
explicit_package_bases = true

[[tool.mypy.overrides]]
module = "yaml"
ignore_missing_imports = true