pyproject.toml

[tool.poetry]
name = "topsearch"
version = "0.0.3"
description = "A Python package for topographical analysis of machine learning models and physical systems"
license = "MIT"
authors = ["Luke Dicks <luke.dicks@ibm.com>"]
readme = "README.md"
keywords = ["machine-learning", "chemistry", "topography", "landscapes", "explainable-ai"]
repository = "https://github.com/IBM/topography-searcher/"

[tool.poetry.dependencies]
python = ">=3.10,<3.13"
matplotlib = "^3.8.3"
networkx = "^3.2.1"
scipy = "^1.11.3"
numpy = "^1.26.1"
scikit-learn = "^1.3.2"
nptyping = "^2.5.0"
ase = "3.22.1"
rdkit = "^2023.9.4"

[tool.poetry.group.dev.dependencies]
pylint = "^3.0.2"
pytest = "^7.4.3"
flake8 = "^6.1.0"
pytest-cov = "^4.1.0"

[tool.poetry.group.ani_potential.dependencies]
torch = "^2.1.2"
torchani = "^2.2.4"

[build-system]
requires = ["poetry-core"]
build-backend = "poetry.core.masonry.api"