diff --git a/setup.cfg b/.flake8 similarity index 68% rename from setup.cfg rename to .flake8 index 9ed04616..d86ebfb1 100644 --- a/setup.cfg +++ b/.flake8 @@ -1,6 +1,3 @@ -[aliases] -test=pytest - [flake8] max-complexity = 15 max-line-length = 127 diff --git a/MANIFEST.in b/MANIFEST.in deleted file mode 100644 index 2b9d0a13..00000000 --- a/MANIFEST.in +++ /dev/null @@ -1,15 +0,0 @@ -include molSimplify/Data/* -include molSimplify/Ligands/* -include molSimplify/Bind/* -include molSimplify/Cores/* -include molSimplify/python_nn/* -include molSimplify/Docs/* -include molSimplify/Informatics/* -include molSimplify/icons/* -include molSimplify/icons/geoms/* -include molSimplify/icons/geoms_labels/* -include molSimplify/Substrates/* -include tests/inputs/* -include tests/refs/* -include tests/refs/*/* -include tests/README.txt diff --git a/pyproject.toml b/pyproject.toml new file mode 100644 index 00000000..c7de47ab --- /dev/null +++ b/pyproject.toml @@ -0,0 +1,43 @@ +[project] +name = "molSimplify" +version = "v1.7.3" +license = {file = "LICENSE"} +readme = "README.md" +dependencies = [ + "numpy", + "scipy", + "scikit-learn", + "keras", + "tensorflow", + "pyyaml", +] + +[project.optional-dependencies] +dev = ["pre-commit"] + +[project.urls] +Homepage = "https://molsimplify.mit.edu/" +Documentation = "http://hjkgrp.mit.edu/molsimplify-tutorials/" +Repository = "https://github.com/hjkgrp/molSimplify" + +[project.scripts] +molsimplify = "molSimplify.__main__:main" +molscontrol = "molSimplify.molscontrol.molscontrol:main" +jobmanager = "molSimplify.job_manager.resub:main" + +[build-system] +requires = ["setuptools>=61.0"] +build-backend = "setuptools.build_meta" + +[tool.setuptools.packages.find] +where = ["."] + +[tool.setuptools.package-data] +"molSimplify.Data" = ["*.dat"] +"molSimplify.Bind" = ["*.dat"] +"molSimplify.Ligands" = ["*.dict", "*.mol", "*.xyz", "*.smi"] +"molSimplify.icons" = ["*.png"] +"molSimplify.python_nn" = ["*.csv"] +"molSimplify.python_krr" = ["*.csv"] +"molSimplify.tf_nn" = ["*/*"] +"molSimplify.molscontrol" = ["*/*"] diff --git a/setup.py b/setup.py deleted file mode 100644 index ead4e3b1..00000000 --- a/setup.py +++ /dev/null @@ -1,24 +0,0 @@ -from setuptools import setup, find_packages - -setup(name='molSimplify', - version='v1.7.3', - packages=find_packages(), - entry_points={ - 'console_scripts': [ - 'molsimplify = molSimplify.__main__:main', - 'molscontrol = molSimplify.molscontrol.molscontrol:main', - 'jobmanager = molSimplify.job_manager.resub:main'] - }, - package_dir={'molSimplify': 'molSimplify'}, - package_data={ - 'molSimplify': ['Data/*.dat', 'Bind/*.dat', 'Ligands/*.dict', - 'icons/*.png', 'python_nn/*.csv', 'python_krr/*.csv', - 'tf_nn/*/*', 'molscontrol/*/*'] - }, - data_files=[('molSimplify', ['molSimplify/Data/ML.dat'])], - install_requires=['numpy', 'scipy', 'scikit-learn', - 'keras', 'tensorflow', 'pyyaml', - 'pre-commit'], - tests_require=['pytest'], - include_package_data=True - )