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pyproject.toml
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pyproject.toml
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# Poetry pyproject.toml: https://python-poetry.org/docs/pyproject/
[build-system]
requires = ["poetry>=1.0"]
build-backend = "poetry.masonry.api"
[tool.poetry]
name = "lindemann"
version = "0.10.0"
description = "lindemann is a python package to calculate the Lindemann index of a lammps trajectory as well as the progression of the Lindemann index per frame of temperature ramps for phase transition analysis."
readme = "README.md"
authors = [
"N720720 <s.thurm@protonmail.com>"
]
license = "GPL-3.0-or-later"
repository = "https://github.com/N720720/lindemann"
homepage = "https://github.com/N720720/lindemann"
# Keywords description https://python-poetry.org/docs/pyproject/#keywords
keywords = ["Molecular Dynamics", "Cheminformatics","Lindemann", "Lindemann Index","Cheminformatics", "Phase transition"]
# Pypi classifiers: https://pypi.org/classifiers/
classifiers = [
"Development Status :: 4 - Beta",
"Intended Audience :: Science/Research",
"Operating System :: POSIX :: Linux",
"Operating System :: Microsoft :: Windows",
"Operating System :: MacOS :: MacOS X",
"Topic :: Scientific/Engineering :: Chemistry",
"Topic :: Scientific/Engineering :: Bio-Informatics",
"Topic :: Scientific/Engineering :: Physics",
"Programming Language :: Python :: 3",
]
[tool.poetry.scripts]
# Entry points for the package https://python-poetry.org/docs/pyproject/#scripts
lindemann = "lindemann.main:app"
[tool.poetry.dependencies]
python = ">=3.9,<3.12"
psutil = "^5.9.8"
intel-cmplr-lib-rt = [
{version = "^2024.1.2", platform = "linux"},
{version = "^2024.1.2", platform = "win32"},
]
pathlib = "^1.0.1"
numpy = "^1.26.4"
numba = "^0.59.1"
matplotlib = "^3.9.0"
ovito = "^3.10.6"
rich = "^13.7.1"
typer = "^0.12.3"
importlib-metadata = "^7.1.0"
[tool.poetry.group.dev.dependencies]
darglint = "^1.8.1"
isort = {extras = ["colors"], version = "^5.13.2"}
pyupgrade = "^3.15.2"
black = "^24.4.2"
mypy = "^1.10.0"
bandit = "^1.7.8"
safety = "^3.2.0"
pytest = "^8.2.1"
pylint = "^3.2.2"
pydocstyle = "^6.3.0"
docker = "^7.1.0"
typer-cli = "^0.12.3"
memory-profiler = "^0.61.0"
pre-commit = "^3.7.1"
[tool.black]
# https://github.com/psf/black
line-length = 99
target-version = ["py39"]
color = true
exclude = '''
/(
\.git
| \.hg
| \.mypy_cache
| \.tox
| \.venv
| _build
| buck-out
| build
| dist
| env
| venv
)/
'''
[tool.isort]
# https://github.com/timothycrosley/isort/
py_version = 39
line_length = 99
known_typing = ["typing", "types", "typing_extensions", "mypy", "mypy_extensions"]
sections = ["FUTURE", "TYPING", "STDLIB", "THIRDPARTY", "FIRSTPARTY", "LOCALFOLDER"]
include_trailing_comma = true
profile = "black"
multi_line_output = 3
indent = 4
color_output = true