pyproject.toml

[build-system]
requires = ["setuptools>=61.0", "versioningit~=2.0"]
build-backend = "setuptools.build_meta"

# Self-descriptive entries which should always be present
# https://packaging.python.org/en/latest/specifications/declaring-project-metadata/
[project]
name = "aev_plig"  # the name of the package
description = "AEV-PLIG: Atomic Environment Vector-Protein Ligand Interaction Graph"
dynamic = ["version"]
readme = "README.md"
# authors = [
#     { name = "Wei-Tse Hsu", email = "wei-tse.hsu@bioch.ox.ac.uk" }
# ]
# license = { text = "MIT" }
# See https://pypi.org/classifiers/
# classifiers = [
#    "License :: OSI Approved :: MIT License",
#    "Programming Language :: Python :: 3",
# ]
requires-python = ">=3.8"

# Declare any run-time dependencies that should be installed with the package.
# Recommendation: Use conda/mamba to install torch-scatter, torchani, and ase
dependencies = [
    "torch==2.5.0",
    "torchvision==0.20.0",
    "torchaudio==2.5.0",
    "torch-scatter==2.1.2",
    "torch_geometric",
    "torchani",
    "rdkit",
    "pandas",
    "qcelemental",
    "scikit-learn",
    "tqdm",
    "natsort",
    "scipy",
    "numba"
]

# Entry point for CLI commands
[project.scripts]
process_dataset = "aev_plig.cli.process_dataset:main"
generate_graphs = "aev_plig.cli.generate_graphs:main"
create_pytorch_data = "aev_plig.cli.create_pytorch_data:main"
train_aev_plig = "aev_plig.cli.train_aev_plig:main"
assess_trained_models = "aev_plig.cli.assess_trained_models:main"

# Update the urls once the hosting is set up.
#[project.urls]
#"Source" = "https://github.com/<username>/aev-plig/"
#"Documentation" = "https://aev-plig.readthedocs.io/"

[project.optional-dependencies]
test = [
  "pytest>=6.1.2",
]

[tool.setuptools]
# This subkey is a beta stage development and keys may change in the future, see https://setuptools.pypa.io/en/latest/userguide/pyproject_config.html for more details
#
# As of version 0.971, mypy does not support type checking of installed zipped
# packages (because it does not actually import the Python packages).
# We declare the package not-zip-safe so that our type hints are also available
# when checking client code that uses our (installed) package.
# Ref:
# https://mypy.readthedocs.io/en/stable/installed_packages.html?highlight=zip#using-installed-packages-with-mypy-pep-561
zip-safe = false
# Let setuptools discover the package in the current directory,
# but be explicit about non-Python files.
# See also:
#   https://setuptools.pypa.io/en/latest/userguide/pyproject_config.html#setuptools-specific-configuration
# Note that behavior is currently evolving with respect to how to interpret the
# "data" and "tests" subdirectories. As of setuptools 63, both are automatically
# included if namespaces is true (default), even if the package is named explicitly
# (instead of using 'find'). With 'find', the 'tests' subpackage is discovered
# recursively because of its __init__.py file, but the data subdirectory is excluded
# with include-package-data = false and namespaces = false.
include-package-data = false
[tool.setuptools.packages.find]
namespaces = false
where = ["."]

# Ref https://setuptools.pypa.io/en/latest/userguide/datafiles.html#package-data
[tool.setuptools.package-data]
aev_plig = [
    "py.typed"
]

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

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

[tool.versioningit.vcs]
# The method key:
method = "git"  # <- The method name
# Parameters to pass to the method:
match = ["*"]
default-tag = "0.0.0"  # Originally 1.0.0

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