pyproject.toml

[build-system]
requires=[
	"setuptools>=61.0",
	"versioningit",
]
build-backend = "setuptools.build_meta"

[project.urls]
"Hompage" = "https://github.com/ale94mleon/aleimi"
"Discussions" = "https://github.com/ale94mleon/aleimi/discussions"
"Documentation" = "https://aleimi.readthedocs.io/en/latest/"
"Issues" = "https://github.com/ale94mleon/aleimi/issues"

[project]
name = "aleimi"
dynamic = ["version"]
description = "Stochastic Conformation Analysis at semi empirical level with ab initio refinement for small molecules"
readme = "README.rst"

authors=[
    {name="Alejandro Martínez-León", email="ale94mleon@gmail.com"},
]

classifiers = [
    "Development Status :: 2 - Pre-Alpha",
    "Operating System :: POSIX :: Linux",
    "Intended Audience :: Science/Research",
    "License :: OSI Approved :: Apache Software License",
    "Programming Language :: Python :: 3",
    "Programming Language :: Python :: 3.8",
    "Programming Language :: Python :: 3.9",
    "Programming Language :: Python :: 3.10",
    "Programming Language :: Python :: 3.11",
    "Topic :: Scientific/Engineering :: Bio-Informatics",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Topic :: Scientific/Engineering :: Physics",
]
keywords = [
    "science",
    "chemistry",
    "biology",
    "drug-design",
]

requires-python = ">= 3.8"
dependencies = [
    "numpy",
    "pandas",
    "rdkit",
    "rmsd",
    "pyyaml",
]

[project.optional-dependencies]
test = [
    "pytest",
    "pytest-cov"
]

[tool.versioningit]
default-version = "1+unknown"

[tool.versioningit.format]
distance = "{base_version}"
dirty = "{base_version}"
distance-dirty = "{base_version}"

[tool.versioningit.vcs]
method = "git" 
match = ["*"]
default-tag = "0.0.0"

[tool.versioningit.write]
file = "src/aleimi/_version.py"

[tool.setuptools]
include-package-data = true

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

[tool.setuptools.package-data]
abfe = [
    "LICENSE",
    "README.rst"
]

[project.scripts]
aleimi-run = "aleimi.cli:_aleimi_run"
aleimi-processed="aleimi.cli:_aleimi_processed"