pyproject.toml

[tool.poetry]
name = "kallisto"
version = "1.0.10"
description = "The Kallisto software enables the efficient calculation of atomic features that can be used within a quantitative structure-activity relationship (QSAR) approach. Furthermore, several modelling helpers are implemented."
license = "Apache 2.0"
readme = "README.md"
homepage = "https://github.com/AstraZeneca/kallisto"
repository = "https://github.com/AstraZeneca/kallisto"
keywords = ["chemistry", "computational-chemistry", "quantum-chemistry", "machinelearning"]
authors = ["Eike Caldeweyher <hello@eikecaldeweyher.de>", "Rocco Meli <rocco.meli@biodtp.ox.ac.uk>", "Philipp Pracht <pracht@thch.uni-bonn.de>"]

[tool.poetry.dependencies]
python = ">=3.10,<3.13"
click = "^8.0.0"
numpy = "^1.19.0"
scipy = "^1.10.0"

[tool.poetry.dev-dependencies]
pytest = "^5.2"
pytest-cov = {version = "^2.10.0", extras = ["toml"]}
coverage = {version = "^5.2", extras = ["toml"]}
black = "^22.1.0"
flake8 = "^3.8.3"
flake8-bandit = "^3.0.0"
flake8-black = "^0.3.0"
flake8-bugbear = "^20.1.4"
flake8-import-order = "^0.18.1"
safety = "^1.9.0"
pytype = {version = "^2020.6.26", python = "3.7"}
codecov = "^2.1.8"
typed-ast = "^1.5.4"

[tool.coverage.paths]
source = ["src", "*/site-packages"]

[tool.coverage.run]
branch = true
source = ["kallisto"]

[tool.coverage.report]
show_missing = true

[tool.poetry.scripts]
kallisto = "kallisto.console:cli"

[build-system]
requires = ["poetry>=0.12"]
build-backend = "poetry.masonry.api"