pyproject.toml

[build-system]
requires = ["setuptools"]
build-backend = "setuptools.build_meta"

[project]
name = "asimtools"
description = "A lightweight python package for managing and running atomic simulation workflows"
version = "0.1.0"
readme = "README.md"
license = { text = "MIT" }
authors = [
  { name="Keith Phuthi", email="mkphuthi@gmail.com" },
]
maintainers = [
  { name="Keith Phuthi", email="mkphuthi@gmail.com" },
]
keywords = ["high-throughput", "workflow", "atomistic", "simulation"]
requires-python = ">=3.9"
classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Topic :: Scientific/Engineering",
    "Intended Audience :: Science/Research",
    "Development Status :: 4 - Beta",
    "Operating System :: MacOS",
    "Operating System :: Unix"
]
dependencies = [
    "pandas",
    "pyyaml",
    "pymatgen",
    "ase>=3.22.1", 
    # Recommended to use the master branch of the ASE>=3.23 from gitlab but only 
    # required for lammps to handle masses correctly so far
    "colorama",
    "natsort",
    "mp-api",
]

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

[project.optional-dependencies]
dev = [
    "asimtools[tests, docs, phonons]",
]
mlip = ["matgl>=1.1.2", "chgnet>=0.3.3", "mace-torch>=0.3.3"]
phonons = ["phonopy>=2.20.0", "seekpath>=2.1.0"]
tests = ["pytest>=7.4.0", "pytest-cov>=3.0.0"]
docs = [
    "sphinx",
    "sphinx-rtd-theme",
    "myst-parser",
]

[project.scripts]
asim-run = "asimtools.scripts.asim_run:main"
asim-execute = "asimtools.scripts.asim_execute:main"
asim-check = "asimtools.scripts.asim_check:main"

[project.urls]
repository = "https://github.com/BattModels/asimtools"
issues = "https://github.com/BattModels/asimtools/issues"
documentation = "https://battmodels.github.io/asimtools/"

[tool.pytest.ini_options]
log_cli_level = "warn"
pythonpath = "asimtools"
testpaths = ["tests"]