pyproject.toml

[project]
name = "zndraw"
version = "0.5.10"
description = "Display and Edit Molecular Structures and Trajectories in the Browser."
authors = [
    { name = "Fabian Zills", email = "fzills@icp.uni-stuttgart.de" },
    { name = "Rokas Elijošius", email = "re344@cam.ac.uk" },
    { name = "Paul Hohenberger"},
]
classifiers = ["License :: OSI Approved :: Eclipse Public License 2.0 (EPL-2.0)"]
readme = "README.md"
requires-python = ">=3.10"
dependencies = [
    "ase>=3.24.0",
    "celery>=5.4.0",
    "eventlet>=0.39.0",
    "flask>=3.1.0",
    "flask-socketio>=5.5.1",
    "networkx>=3.4.2",
    "pandas>=2.2.3",
    "plotly>=6.0.0",
    "pydantic>=2.10.6",
    "python-socketio[client]>=5.12.1",
    "redis>=5.2.1",
    "splines>=0.3.2",
    "sqlalchemy>=2.0.38",
    "tqdm>=4.67.1",
    "typer>=0.15.1",
    "znjson>=0.2.6",
    "znsocket>=0.2.8",
]

[project.urls]
Repository = "https://github.com/zincware/ZnDraw"
Releases = "https://github.com/zincware/ZnDraw/releases"
Discord = "https://discord.gg/7ncfwhsnm4"
Documentation = "https://zndraw.readthedocs.io/"


[project.scripts]
zndraw = 'zndraw_app.cli:cli'


[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"

[tool.hatch.build.targets.sdist]
exclude = [
  "/app",
]

[tool.hatch.build.targets.wheel]
include = ["zndraw", "zndraw_app"]
artifacts = [
  "zndraw/templates/**",
]

[tool.ruff]
line-length = 90

[tool.ruff.lint]
select = ["I", "F"]

# by default do not run pytest marked with "chrome"
[tool.pytest.ini_options]
addopts = "-m 'not chrome'"

[tool.codespell]
skip = "*.svg,*.lock"

[dependency-groups]
dev = [
    "mdanalysis>=2.8.0",
    "pytest>=8.3.4",
    "pytest-cov>=6.0.0",
    "rdkit2ase>=0.1.4",
    "tidynamics>=1.1.2",
    "znh5md>=0.4.4",
    "zntrack>=0.8.2",
]
docs = [
    "furo>=2024.8.6",
    "nbsphinx>=0.9.6",
    "sphinx>=8.1.3",
    "sphinx-copybutton>=0.5.2",
]