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pyproject.toml
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pyproject.toml
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[tool.poetry]
name = "abics"
version = "2.1.0"
description = "ab-Initio Configuration Sampling tool kit"
authors = ["abICS developers <[email protected]>"]
license = "GPL-3.0-or-later"
readme = "README.md"
repository = "https://github.com/issp-center-dev/abICS"
packages = [
{ include = "abics" }
]
[tool.poetry.dependencies]
python = "^3.7"
numpy = "^1.20"
toml = ">=0.10"
scipy = "^1"
mpi4py = "^3"
pymatgen = ">=2019.12.3 <2023.5.8"
qe_tools = "^1.1"
[tool.poetry.extras]
[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"
[tool.mypy]
files = "abics"
ignore_missing_imports = true
[build-system]
requires = ["poetry-core>=1.0.0"]
build-backend = "poetry.core.masonry.api"