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pyproject.toml
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pyproject.toml
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[tool.poetry]
name = "dptb"
version = "2.0.1"
license = "LGPL-3.0"
description = "A deep learning package for emperical tight-binding approach with first-principle accuracy."
authors = ["Q. Gu <[email protected]>", "Z. Zhanghao <[email protected]>"]
readme = "README.md"
repository = "https://github.com/deepmodeling/DeePTB"
[tool.poetry.dependencies]
python = ">=3.9"
pytest = ">=7.2.0"
pytest-order = "1.2.0"
numpy = "*"
scipy = "1.9.1"
spglib = "*"
matplotlib = "*"
torch = ">=1.13.0"
ase = "*"
pyyaml = "*"
future = "*"
dargs = "0.4.4"
xitorch = "0.3.0"
fmm3dpy = "1.0.0"
e3nn = ">=0.5.1"
torch-runstats = "0.2.0"
torch_scatter = "2.1.2"
torch_geometric = ">=2.4.0"
opt-einsum = "3.3.0"
h5py = "3.7.0"
lmdb = "1.4.1"
pyfiglet = "1.0.2"
tensorboard = "*"
[tool.poetry.group.dev.dependencies]
pytest = ">=7.2.0"
pytest-order = "1.2.0"
numpy = "*"
scipy = "1.9.1"
spglib = "*"
matplotlib = "*"
torch = ">=1.13.0"
ase = "*"
pyyaml = "*"
future = "*"
dargs = "0.4.4"
xitorch = "0.3.0"
fmm3dpy = "1.0.0"
e3nn = ">=0.5.1"
torch-runstats = "0.2.0"
torch_scatter = "2.1.2"
torch_geometric = ">=2.4.0"
opt-einsum = "3.3.0"
h5py = "3.7.0"
lmdb = "1.4.1"
pyfiglet = "1.0.2"
tensorboard = "*"
[tool.poetry.group.3Dfermi]
optional = true
[tool.poetry.group.3Dfermi.dependencies]
ifermi = "*"
pymatgen = "*"
[tool.poetry.group.tbtrans_init]
optional = true
[tool.poetry.group.tbtrans_init.dependencies]
sisl = "*"
[tool.poetry.group.pybinding]
optional = true
[tool.poetry.group.pybinding.dependencies]
pybinding = "*"
[tool.poetry.scripts]
dptb = 'dptb.__main__:main'
dptb-qm9 = 'dptb.data.interfaces.pyscf: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 -%}
"""