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

[project]
name = "uma-ase"
version = "0.9.8"
description = "UMA MLIPs 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 = { file = "LICENSE" }
keywords = ["ase", "uma", "Fairchem", "Meta/Facebook", "computational chemistry", "molecular-simulation", "machine-learning", "MLFF", "thermochemistry"]
classifiers = [
  "License :: OSI Approved :: GNU General Public License v3 (GPLv3)",
  "Programming Language :: Python :: 3",
  "Operating System :: OS Independent",
  "Topic :: Scientific/Engineering :: Chemistry",
]
dependencies = [
  "ase>=3.26.0",
  "numpy>=2.2",
  "torch>=2.6",
  "fairchem-core>=2.10.0",
  "requests>=2.31.0",
  "PyYAML>=6.0",
  "ray[serve]>=2.53.0",
]

[project.optional-dependencies]
server = [
  "flask>=3.0",
  "matplotlib>=3.8",
  "python-docx>=1.1",
]
iochem = [
  "importlib_resources>=6.0",
  "lxml>=5.0",
  "networkx>=3.2",
  "saxonche>=12.4.0",
]
analysis = [
  "matplotlib>=3.8",
  "pandas>=2.2",
]

[project.scripts]
uma-ase = "uma_ase.cli:main"
uma-ase-server = "uma_ase.server:main"
uma-ase-cml = "uma_ase.cml_export:main"
uma-ase-modes = "uma_ase.modes: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/**/*", "data/*.json"]
"py_iochem" = ["stylesheets/*"]
