pyproject.toml

[tool.poetry]
name = "dftio"
version = "0.0.0"
license = "MIT"
description = "dftio is to assist machine learning communities to transcript DFT output into a format that is easy to read or used by machine learning models."
authors = ["Z. Zhouyin <zhouyinzhanghao@gmail.com>"]
readme = "README.md"
repository = "https://github.com/floatingCatty/dftio"

[tool.poetry.dependencies]
python = ">=3.8"
pytest = ">=7.2.0"
pytest-order = "1.2.0"
numpy = "*"
scipy = "1.9.1"
matplotlib = "*"
torch = ">=1.13.0"
ase = "*"
pyyaml = "*"
future = "*"
dargs = "0.4.4"
e3nn = ">=0.5.1"
h5py = "3.7.0"
lmdb = "1.4.1"
sisl = ">=0.14.3"
dpdata = ">=0.2.20"
torch_scatter = "2.1.2"

[tool.poetry.scripts]
dftio = 'dftio.__main__:main'

[build-system]
requires = ["poetry-core", "poetry-dynamic-versioning"]
build-backend = "poetry_dynamic_versioning.backend"


[tool.poetry-dynamic-versioning]
enable = true
vcs = "git"
strict = true
format-jinja = """
    {%- if distance == 0 -%}
        {{ serialize_pep440(base, stage, revision) }}
    {%- elif revision is not none -%}
        {{ serialize_pep440(base, stage, revision + 1, dev=distance, metadata=[commit]) }}
    {%- else -%}
        {{ serialize_pep440(bump_version(base), stage, revision, dev=distance, metadata=[commit]) }}
    {%- endif -%}
"""