[build-system]
requires = ["setuptools>=68", "wheel"]
build-backend = "setuptools.build_meta"

[project]
name = "uma-ase"
version = "0.6.0"
description = "UMA machine-learned force-field integrated with ASE workflows"
readme = "README.md"
requires-python = ">=3.10"
authors = [
  { name = "uma-ase Developers: ChatGPT_Codex+CBo_Group", email = "cbo@iciq.cat" }
]
license = { text = "CC BY" }
keywords = ["ase", "uma", "Fairchem", "Meta/Facebook", "computational chemistry", "molecular-simulation", "machine-learning", "MLFF", "thermochemistry"]
classifiers = [
  "Programming Language :: Python :: 3",
  "Operating System :: OS Independent",
  "Topic :: Scientific/Engineering :: Chemistry",
]
dependencies = [
  "ase>=3.26.0",
  "numpy>=2.2",
  "torch>=2.6",
]

[project.optional-dependencies]
server = [
  "flask>=3.0",
]

[project.scripts]
uma-ase = "uma_ase.cli:main"
uma-ase-server = "uma_ase.server:main"

[project.urls]
Homepage = "https://gitlab.com/carlesbo/uma-ase"
Repository = "https://gitlab.com/carlesbo/uma-ase.git"

[tool.setuptools]
package-dir = {"" = "src"}
include-package-data = true

[tool.setuptools.packages.find]
where = ["src"]

[tool.setuptools.package-data]
"uma_ase" = ["static/*.html", "static/*.js"]
