setup.cfg

##########################
# Setup.py Configuration #
##########################
[metadata]
name = mofdscribe
version = 0.0.9-dev
description = Ecosystem for digital reticular chemistry
long_description = file: README.md
long_description_content_type = text/markdown

# URLs associated with the project
url = https://github.com/kjappelbaum/mofdscribe
download_url = https://github.com/kjappelbaum/mofdscribe/releases
project_urls =
    Bug Tracker = https://github.com/kjappelbaum/mofdscribe/issues
    Source Code = https://github.com/kjappelbaum/mofdscribe

# Author information
author = Kevin M. Jablonka
author_email = mail@kjablonka.com
maintainer =  Kevin M. Jablonka
maintainer_email = mail@kjablonka.com

# License Information
license = MIT
license_file = LICENSE

# Search tags
classifiers =
    Development Status :: 1 - Planning
    Environment :: Console
    Intended Audience :: Developers
    License :: OSI Approved :: MIT License
    Operating System :: OS Independent
    Framework :: Pytest
    Framework :: tox
    Framework :: Sphinx
    Programming Language :: Python
    Programming Language :: Python :: 3.8
    Programming Language :: Python :: 3.9
    Programming Language :: Python :: 3.10
    Programming Language :: Python :: 3 :: Only
keywords =
    mof
    machine-learning
    descriptors
    featurization
    reticular-chemistry


[options]
install_requires =
    numpy
    matminer
    loguru
    pystow
    ase
    structuregraph_helpers
    element-coder
    pydantic
    typing-extensions
    # ToDo: add moffragmentor

# Random options
zip_safe = false
include_package_data = True
python_requires = >=3.8

# Where is my code
packages = find:
package_dir =
    = src

[options.packages.find]
where = src

[options.extras_require]
eqeq =
    pyeqeq
tda =
    moleculetda
pervect =
    pervect
amd =
    average-minimum-distance
bbmatch =
    superpose3d
sbu =
    rdkit
    moffragmentor
    # openbabel, but this is not on PyPi
visualization = 
    nglview
all =
    pervect
    average-minimum-distance
    superpose3d
    rdkit
    moffragmentor
    moleculetda
    pyeqeq
    nglview
lint =
    isort
    black
    flake8 
    pre-commit
    bumpversion
tests =
    pytest
    tox
    coverage
    dscribe
    pytest-xdist
docs =
    sphinx
    furo
    sphinx-click
    sphinx-autodoc-typehints
    sphinx_automodapi
    sphinx_copybutton
    sphinxcontrib-katex
    sphinxcontrib-needs
    sphinxcontrib-plantuml
    sphinx-pydantic
    sphinx-jsonschema <=1.15
buildchart =
    holoviews
    bokeh

# [options.entry_points]
# console_scripts =
#     mofdscribe = mofdscribe.cli:main

######################
# Doc8 Configuration #
# (doc8.ini)         #
######################
[doc8]
max-line-length = 400

##########################
# Coverage Configuration #
# (.coveragerc)          #
##########################
[coverage:run]
branch = True
source = mofdscribe
omit =
    tests/*
    docs/*

[coverage:paths]
source =
    src/mofdscribe
    .tox/*/lib/python*/site-packages/mofdscribe

[coverage:report]
show_missing = True
exclude_lines =
    pragma: no cover
    raise NotImplementedError
    if __name__ == .__main__.:
    def __str__
    def __repr__

##########################
# Darglint Configuration #
##########################
[darglint]
docstring_style = google
strictness = short

#########################
# Flake8 Configuration  #
# (.flake8)             #
#########################
[flake8]
ignore =
    S301 
    S403 
    S404
    S603
    W503
    E203  
    S101 
    D101 
    D102 
    D103 
    D104 
    D400
exclude =
    .tox,
    .git,
    __pycache__,
    docs/source/conf.py,
    build,
    dist,
    tests/fixtures/*,
    *.pyc,
    *.egg-info,
    .cache,
    .eggs,
    data
max-line-length = 120
max-complexity = 20
import-order-style = pycharm
application-import-names =
    mofdscribe
    tests
per-file-ignores =
    tests/*/*.py:DAR101, D205, D100, DAR101, DAR201, D209