setup.cfg

# https://setuptools.readthedocs.io/en/latest/setuptools.html#metadata
[metadata]
name    = MLWC
# version = attr: __version__.__version__
# version = 0.1.0
version = attr: src.__version__.__version__
# version = attr: my_package.VERSION
author = Tomohito Amano, Tamio Yamazaki
author_email = amanotomohito040@gmail.com
description = MMLWC (machine learning Wannier center)
long_description = file: README.md
long_description_content_type = text/markdown
url = https://github.com/ToAmano/MLWC
download_url = https://github.com/ToAmano/MLWC
license = file : LICENSE


# optionsセクションではパッケージの依存関係やpip installした時の動作を定義する
# 値が複数ある場合、インデントすることで1行に1つの値を書くことができる。
# https://setuptools.readthedocs.io/en/latest/setuptools.html#options
[options]
package_dir=
    =src
packages=find:
install_requires =
    numpy
    ase==3.23.0
    mdtraj
#    nglview
#    moviepy
    torch
    rdkit>=2023.03.1
    pyyaml
    statsmodels
    torchinfo
#    joblib==1.2.0
    matplotlib
#    boost==0.1
    
include_package_data = True # これが必要！

[options.packages.find]
where=src

    
# optionの内、値のTypeがsectionのものは別セクションで記述する。
#[options.extras_require]
#develop =
#    dev_packageA
#    dev_packageB

[options.entry_points]
 console_scripts =
     CPextract.py = cmdline.CPextract:main
     CPmake.py    = cmdline.CPmake:main
     CPdescripter.py = cmdline.CPdescripter:main
     CPml.py = cmdline.CPml:main
     CPml_mpi.py = cmdline.CPml_mpi:main
     CPtrain.py = cmdline.CPtrain:main
     ml_predict.py   = cmdline.ml_predict:main
     nose_mass.py = cmdline.nose_mass:main 
     make_alm.py  = cmdline.make_alm:main
     
     
# gui_scripts =
#     bar = gui_package_name.gui_module_name:gui_func_name