care/pyproject.toml at main · LopezGroup-ICIQ/care · GitHub

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[build-system]
requires = ["setuptools>=78.1.1", "setuptools_scm[toml]>=6.2"]
build-backend = "setuptools.build_meta"

[project]
name = "care-crn"
dynamic = ["version"]
requires-python = "==3.12.*"
dependencies = [
  "acat==2.0.3",
  "ase==3.26.0",
  "matplotlib",
  "networkx==3.2",
  "numpy<=2.3.5",
  "pandas==2.3.3",
  "prettytable==3.9.0",
  "pydot==4.0.1",
  "mp-api==0.46.0",
  "pymatgen",
  "rdkit==2025.9.1",
  "scikit_learn==1.5.1",
  "scipy==1.15.1",
  "numba",
  "energydiagram",
  "rich",
  "py-cpuinfo",
  "psutil",
  "dask[complete]==2025.3.0",
  "juliacall==0.9.27",
  "openpyxl==3.1.5"
]

authors = [
  {name = "Santiago Morandi", email = "santiagomorandi@yahoo.it"},
  {name = "Oliver Loveday", email = "oliverlovros@gmail.com"},
  {name = "Pol Sanz Berman", email = "psanz@iciq.es"}
]
maintainers = [
  {name = "Santiago Morandi", email = "santiagomorandi@yahoo.it"},
  {name = "Oliver Loveday", email = "oliverlovros@gmail.com"},
  {name = "Pol Sanz Berman", email = "psanz@iciq.es"}
]
description = "Chemical Reaction Network generator for heterogenous catalysis"
readme = "README.md"
license = {file = "LICENSE"}
keywords = ["heterogeneous catalysis", "chemical reaction networks", "kinetics", "machine learning"]
classifiers = [
  "Development Status :: 4 - Beta",
  "Programming Language :: Python :: 3.12"
]

[project.optional-dependencies]
gamenetuq = [
    "gamenet-uq == 0.1.3"
    ]
fairchemv1 = [
    "fairchem-core == 1.10.0"
]
fairchemv2 = [
    "fairchem-core == 2.19.0"
]
mace = [
    "mace-torch == 0.3.12",
    "torch-dftd == 0.5.1",
]
upet = [
    "upet == 0.2.2",
]
orb =  [
    "orb-models == 0.4.2",
    "pynanoflann == 0.10.0",
]
sevennet = [
    "sevenn == 0.11.2"
]

dev = ["pytest",
       "pytest-cov",
       "coverage",
       "codecov",
       "flake8"
]

[project.urls]
Repository = "https://github.com/LopezGroup-ICIQ/care"
Bugtracker = "https://github.com/LopezGroup-ICIQ/care/issues"

[project.scripts]
"care_run" = "care.scripts.care_script:main"
"eval_crn" = "care.scripts.eval_crn:main"
"gen_crn_blueprint" = "care.scripts.gen_crn_blueprint:main"
"run_kinetic" = "care.scripts.run_kinetic:main"

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

[tool.setuptools.package-data]
"*" = ["*.jl", "/*.jl", "juliapkg.json"]

[tool.pytest.ini_options]
minversion = "6.0"
addopts = [
    "--import-mode=importlib",
    "-v",
]
testpaths = [
    "tests",
]
pythonpath = "src"

[tool.setuptools_scm]