pyproject.toml

[build-system]
requires =["setuptools"]
build-backend = "setuptools.build_meta"

[tool.setuptools]
packages = ["vasp_manager"]

[project]
name = "vasp_manager"
description = "A simple package to run and analyze VASP calculations"
version = "1.1.4"
readme = {file = "README.md", content-type = "text/markdown"}
license = {text = "MIT"}
authors = [{name = "Dale Gaines II", email = "dalegainesii@gmail.com"}]
maintainers = [{name = "Dale Gaines II", email = "dalegainesii@gmail.com"}]
keywords = ["vasp", "dft", "high-throughput"]
requires-python = ">=3.10.0"
dependencies = [
    "numpy>=1.22",
    "pandas>=1.4",
    "pymatgen>=2022.5",
    "importlib_resources",
]

[project.optional-dependencies]
dev = ["black", "coverage", "isort", "pre-commit", "pytest"]

[project.urls]
repository = "https://github.com/dgaines2/vasp_manager"

[tool.black]
target-version = ["py310"]
line-length = 90
include = '\.pyi?$'
exclude = '''
/(
    \.git
  | \.hg
  | \.mypy_cache
  | \.tox
  | \.venv
  | _build
  | build
  | dist
)/
| tests/data
'''

[tool.isort]
profile = "black"
multi_line_output = 3
include_trailing_comma = true
force_grid_wrap = 0
use_parentheses = true
line_length = 90

[tool.flake8]
max-line-length = 90
exclude = "vasp_manager/tests/ | **/*.pyc | .git | __pycache__"
per-file-ignores = "__init__.py:F401"
select = "E, F, W, B9"
ignore = "E203, W503"

[tool.pytest.ini_options]
pythonpath = "."
addopts = "--import-mode=importlib"

[tool.coverage.run]
command_line = "-m pytest"
source = ["vasp_manager"]
omit = ["*tests*"]