pyproject.toml

# Packaging for installing MLatom directly from a source checkout / clone
# (`pip install .` or `pip install git+https://github.com/dralgroup/mlatom`).
#
# This targets the FLAT layout used by the repository and the public GitHub
# mirror, where the `mlatom/` package sits at the repo root. The separate
# `pypi-upload/setup.py` (src/ layout) still drives the PyPI release build; keep
# the metadata below (deps, entry points, package data) in sync with it.

[build-system]
requires = ["setuptools>=61", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "mlatom"
dynamic = ["version"]
description = "A Package for AI-enhanced computational chemistry"
readme = "README.md"
requires-python = ">=3.9"
license = { text = "Apache-2.0" }
authors = [{ name = "Pavlo O. Dral", email = "admin@mlatom.com" }]
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: Apache Software License",
    "Operating System :: POSIX :: Linux",
    "Programming Language :: Fortran",
    "Topic :: Scientific/Engineering :: Chemistry",
    "Environment :: Console",
]
dependencies = [
    "numpy<2",
    "scipy",
    "h5py",
    "pyh5md",
    "torch==2.1.2",
    "torchani==2.2.3",
    "setuptools<81",
    "matplotlib",
    "statsmodels",
    "tqdm",
    "joblib",
    "requests",
    "psutil",
    "geometric",
]

[project.urls]
Homepage = "http://mlatom.com"
Documentation = "http://mlatom.com/docs"
Repository = "https://github.com/dralgroup/mlatom"

[project.scripts]
mlatom = "mlatom.shell_cmd:mlatom_cmd_run"
MLatomF = "mlatom.shell_cmd:MLatomF"
mlatom-gui = "mlatom.mlatom_gui:main"
mlatom_gui = "mlatom.mlatom_gui:main"

[tool.setuptools.dynamic]
version = { attr = "mlatom._version_static.version" }

[tool.setuptools.packages.find]
include = ["mlatom", "mlatom.*"]

[tool.setuptools.package-data]
"*" = ["MLatomF", "xtb", "README", "*.json", "*.so", "*.cpp", "*.pt", "*.dat", "*.txt", "*.pkl", "*.inp", "*.f90", "Makefile", "Makefile.intel", "*.saved", "*.sh", "*.jl"]