pyproject.toml

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

[project]
name = "cpctools"
description = "A package for analysing molecular systems"
readme = "Readme.md"
requires-python = "<3.11,>=3.8"
license = "MIT"
keywords = ["SOAP", "Molecular Dynamics", "simulation", "simulation analysis"]
authors = [{ name = "Daniele Rapetti", email = "daniele.rapetti@polito.it" }]
classifiers = [
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
    "Programming Language :: Python :: 3.8",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
]
dependencies = [
    "ase==3.22.1",
    "MDAnalysis==2.4.2",
    "h5py==3.8.0",
    "Deprecated==1.2.13",
    "numpy<1.24,>=1.18", #problems with numba and f90wrap
    ]
dynamic = ["version"]

[project.optional-dependencies]
docs = [
    "sphinx<6,>=4",
    "docutils<0.18",
    "sphinx-rtd-theme==1.2.0",
    "myst-parser==0.18.1",
    "sphinx-autodoc-typehints==1.22",
    "nbsphinx==0.9.0",
    "sphinx_gallery==0.12.2",
    "ipython"
]
dscribe=["dscribe >1.2.0, <=1.2.2",]
quippy=["quippy-ase==0.9.10",]
tests = [
    "coverage[toml]",
    "pytest",
    "pytest-cov",
]


[project.urls]
Homepage = "https://github.com/GMPavanLab/cpctools"

#TODO: define some cli scripts that can be useful!
[project.scripts]
SOAPify-prepareTrajectory = "SOAPify.cli:createTrajectory"
SOAPify-traj2SOAP = "SOAPify.cli:traj2SOAP"

[tool.hatch.version]
path = "src/SOAPify/__init__.py"


[tool.hatch.build]
sources = ["src"]
only-packages = true

#[tool.hatch.envs.default]
#skip-install = false

#this is set up to not write again the soap extra-dependencies
[tool.hatch.envs.docs]
features = [
  "quippy",
  "dscribe",
  "docs",
]

[tool.hatch.envs.docs.scripts]
cov = 'cd docs && make coverage'
build = 'cd docs && make html'
clean = 'cd docs && make clean'
cleanbuild = 'cd docs && make clean build'

[tool.hatch.envs.livedocs]
template="docs"
extra-dependencies = [
    "sphinx-autobuild",
    ]

[tool.hatch.envs.livedocs.scripts]
serve = 'cd docs && SPHINXBUILD=sphinx-autobuild SPHINXOPTS="-a --watch ../src/ " make html'


[tool.hatch.envs.test]
features = [
  "quippy",
  "dscribe",
  "tests",
]
pre-install-commands = ["which python"]


[tool.hatch.envs.test.scripts]
cov = 'pytest --cov-report=term-missing --cov-config=pyproject.toml --cov=src --cov-report html'
lcov = 'pytest --cov-report=term-missing --cov-config=pyproject.toml --cov=src --cov-report lcov:coverage/lcov.info'
tools = 'pytest ./tests/test_tools.py'
#cov = "pytest --cov-report=term-missing --cov-config=pyproject.toml --cov=src --cov=tests {args} --cov-report html"
no-cov = "cov --no-cov {args}"

[[tool.hatch.envs.test.matrix]]
python = ["3.8", "3.9", "3.10"]