Merge pull request #180 from hjkgrp/modern_packaging

Modern packaging

setup.cfg → .flake8

@@ -1,6 +1,3 @@
-[aliases]
-test=pytest
-
 [flake8]
 max-complexity = 15
 max-line-length = 127

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" = ["*/*"]