pyproject.toml

[tool.poetry]
name = "abics"
version = "2.2.0"
description = "ab-Initio Configuration Sampling tool kit"
authors = ["abICS developers <abics-dev@issp.u-tokyo.ac.jp>"]
license = "GPL-3.0-or-later"

readme = "README.md"
repository = "https://github.com/issp-center-dev/abICS"

packages = [
  { include = "abics" }
  ]

[tool.poetry.dependencies]
python = "^3.9"
numpy = "^1.20"
toml = ">=0.10"
scipy = "^1"
mpi4py = "^3"
pymatgen = ">=2022.1.20"
qe_tools = "^1.1"
nequip = {version=">=0.5.6", optional=true}

[tool.poetry.extras]
nequip = ["nequip"]

[tool.poetry.dev-dependencies]
Sphinx = "^4.5.0"
sphinx-rtd-theme = "^1.0.0"

[tool.poetry.scripts]
abics_sampling = "abics.scripts.main:main"
st2abics = "abics.scripts.st2abics_config:main"
abicsRXsepT = "abics.scripts.abicsRXsepT:main"
abics_mlref = "abics.scripts.activelearn:main"
abics_train = "abics.scripts.train:main"
abics_postproc = "abics.scripts.postproc:main"

[tool.mypy]
files = "abics"
ignore_missing_imports = true

[build-system]
requires = ["poetry-core>=1.0.0"]
build-backend = "poetry.core.masonry.api"