pyproject.toml

[tool.poetry]
name = "turbomoleio"
version = "1.3.0"
description = """\
    Turbomoleio is a python package containing a set of tools \
    for the generation of inputs and parsing of outputs for \
    TURBOMOLE."""
authors = ["davidwaroquiers <david.waroquiers@matgenix.com>"]
license = "GPL V3"
#packages = [
#    { include = "turbomoleio", from = "src" }
#]

[tool.poetry.dependencies]
python = "^3.8.12"
numpy = "^1.16.5"
matplotlib = "^3.5.1"
pandas = "^1.4.1"
pymatgen = "^2022.2.10"
monty = "^2022.1.19"
pexpect = "^4.8.0"
cerberus = "^1.3.4"

#[tool.poetry.dev-dependencies]
#pytest = "^6.2.3"
#pytest-cov = "^2.11.1"
#coverage = {version = "^5.5", extras = ["toml"]}
#pytest-mock = "^3.3.1"
#pre-commit = "^2.9.3"
#isort = "^5.6.4"
#black = "^20.8b1"
#flake8 = "^3.8.4"
#pylint = "^2.6.0"
#pydocstyle = "^6.1.1"
#mypy = "^0.790"
#invoke = "^1.6"

[build-system]
requires = ["poetry-core>=1.0.0"]
build-backend = "poetry.core.masonry.api"

[tool.isort]
multi_line_output = 3
include_trailing_comma = true
force_grid_wrap = 0
use_parentheses = true
ensure_newline_before_comments = true
line_length = 88

[tool.pytest.ini_options]
minversion = "6.1.2"
addopts = "--strict-markers --cov=turbomoleio -cov-config=pyproject.toml --cov-report html --cov-report term"
markers = [
    "unit: Unit tests on small portions of the code that do not require execution of external code.",
    "integration: Integration tests that require running turbomole executables.",
]

# Coverage options
[tool.coverage.run]
source = ["turbomoleio"]
#omit = [
#    "*/test_*",
#]
branch = true

[tool.coverage.report]
exclude_lines = [
    "pragma: no cover",
    "raise NotImplementedError",
]
#fail_under = 100

[tool.coverage.html]
directory = "htmlcov"