pyproject.toml

[build-system]
requires = ["meson>=1.0.0", "meson-python>=0.13.0", "ninja", "oldest-supported-numpy"]
build-backend = "mesonpy"

[project]
name = "matscipy"
description = "Generic Python Materials Science tools"
readme = "README.rst"
license = { file = "LICENSE" }
authors = [
    { name = "James Kermode", email = "james.kermode@gmail.com" },
    { name = "Lars Pastewka", email = "lars.pastewka@imtek.uni-freiburg.de" }
]
classifiers = [
    "Development Status :: 5 - Production/Stable",
    "Programming Language :: Python"
]
requires-python = ">=3.7.0"
dynamic = ["version"]
dependencies = [
    "numpy>=1.16.0",
    "scipy>=1.2.3",
    "ase>=3.16.0",
    "looseversion"
]

[project.optional-dependencies]
test = [
    "pytest",
    "pytest-subtests",
    "sympy",
    "atomman",
    "ovito"
]
docs = [
    "sphinx",
    "myst_nb",
    "nglview",
    "numpydoc",
    "atomman",
    "ovito",
    "sphinx_copybutton",
    "sphinx_rtd_theme",
    "sphinxcontrib-spelling",
    "pydata-sphinx-theme",
    "jupytext",
    "nglview==3.0.8"  # resolves https://github.com/libAtoms/matscipy/issues/222
]
cli = [
    "argcomplete"
]

# https://packaging.python.org/en/latest/specifications/pyproject-toml/#entry-points
[project.scripts]
# With setuptools, specifying entry points like this in setup.py
#       ...
#       entry_points={
#            'console_scripts': [
#                'c2d = matscipy.cli.electrochemistry.c2d:main [cli]',
#                'pnp = matscipy.cli.electrochemistry.pnp:main [cli]',
#                'stericify = matscipy.cli.electrochemistry.stericify:main [cli]'
#            ],
#        },
#        ...
# resulted in optional CLI staging installed only if the extra [cli] had been
# explicitly requested, e.g. via
#     pip install matscipy[cli]
# (see https://github.com/libAtoms/matscipy/blob/92dd490a3c2c71edc5d0018487afbee5f2273730/setup.py#L302-L319)
# With pyproject.toml and meson as build system, the console staging are
# always installed, even if they are specified as extra-dependent as done here.

# Generic
matscipy-rms = "matscipy.cli.diffusion.rms:main"

# Structure generation
matscipy-quench = "matscipy.cli.glasses.quench:main"

# Electrochemistry
matscipy-continuous2discrete = "matscipy.cli.electrochemistry.continuous2discrete:main"
matscipy-poisson-nernst-planck = "matscipy.cli.electrochemistry.poisson_nernst_planck_solver:main"
matscipy-stericify = "matscipy.cli.electrochemistry.stericify:main"

# Fracture mechanics
matscipy-quasistatic-crack = "matscipy.cli.fracture_mechanics.quasistatic_crack:main"
matscipy-sinclair-continuation = "matscipy.cli.fracture_mechanics.sinclair_continuation:main"
matscipy-sinclair-crack = "matscipy.cli.fracture_mechanics.sinclair_crack:main"

# Interatomic potentials
matscipy-average-eam-potential = "matscipy.cli.calculators.average_eam_potential:main"

[project.urls]
documentation = "http://libatoms.github.io/matscipy/"
repository = "https://github.com/libAtoms/matscipy"
changelog = "https://github.com/libAtoms/matscipy/blob/master/ChangeLog.md"