mlatom/pyproject.toml at main · dralgroup/mlatom · GitHub

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# 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",
    # Tested with torch 2.7.0 + torchani 2.2.4. Declared as ranges, not exact pins, because
    # PyTorch ships no build newer than 2.2.2 for macOS x86_64 -- `torch==2.7.0` makes MLatom
    # uninstallable on every Intel Mac. The upper bounds stop at what has been tested:
    # torchani's model API changed in 2.8, and torch 2.13 removed
    # ReduceLROnPlateau.is_better, which our training loops call.
    "torch>=2.1.2,<2.8",
    "torchani>=2.2.3,<2.3",
    "setuptools<81",
    "matplotlib",
    "statsmodels",
    "tqdm",
    "joblib",
    "requests",
    "psutil",
    # 1.1.1 changed the rule that ends an IRC branch, so its reaction paths no longer
    # match the ones MLatom is tested against.
    "geometric<1.1.1",
    # Reached by ordinary Gaussian/ORCA output parsing: parse_chunk ->
    # _rotate_dipole_to_input_orientation -> xyz.rotation_matrix -> import rmsd.
    # The import is lazy, which hid it from every test run in an environment that
    # happened to have it; on a clean `pip install mlatom` it is a crash on any
    # Gaussian run. Only needs numpy+scipy, which are already required here.
    "rmsd",
    # Lazily imported in interfaces/gaussian_external.py, the ONLY place, to write the file
    # Gaussian reads back. Undeclared until 2026-09-09, so on a fresh install every calculation
    # that drives Gaussian for an MLatom method - geometry optimization, frequencies, IRC, QST2,
    # IR - died writing its output, and Gaussian reported only "Failed to open output file from
    # external program". Same shape as the rmsd omission fixed in 3.25.2: a lazy import hides
    # from every test run in an environment that happens to have it.
    "fortranformat",
]

[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"]