From ccd0373f4097432e4b6e8d478c9c95def61f27b3 Mon Sep 17 00:00:00 2001
From: tjkessler <travis.j.kessler@gmail.com>
Date: Tue, 1 Aug 2023 16:08:48 -0400
Subject: [PATCH] setup.py -> pyproject.toml

---
 pyproject.toml | 35 +++++++++++++++++++++++++++++++++++
 setup.py       | 25 -------------------------
 2 files changed, 35 insertions(+), 25 deletions(-)
 create mode 100644 pyproject.toml
 delete mode 100644 setup.py

diff --git a/pyproject.toml b/pyproject.toml
new file mode 100644
index 0000000..c599326
--- /dev/null
+++ b/pyproject.toml
@@ -0,0 +1,35 @@
+[build-system]
+requires = ["setuptools>=61.0"]
+build-backend = "setuptools.build_meta"
+
+[tool.setuptools]
+include-package-data = true
+
+[tool.setuptools.packages.find]
+exclude = ["databases*", "paper*"]
+
+[project]
+name = "ecnet"
+version = "4.1.2"
+authors = [
+    { name="Travis Kessler", email="travis.j.kessler@gmail.com" },
+]
+description = "Fuel property prediction using QSPR descriptors"
+readme = "README.md"
+requires-python = ">=3.11"
+dependencies = [
+    "torch==2.0.0",
+    "scikit-learn==1.2.2",
+    "padelpy==0.1.15",
+    "alvadescpy==0.1.2",
+    "ecabc==3.0.0"
+]
+classifiers = [
+    "Programming Language :: Python :: 3.11",
+    "License :: OSI Approved :: MIT License",
+    "Operating System :: OS Independent",
+]
+
+[project.urls]
+"Homepage" = "https://github.com/ecrl/ecnet"
+"Bug Tracker" = "https://github.com/ecrl/ecnet/issues"
\ No newline at end of file
diff --git a/setup.py b/setup.py
deleted file mode 100644
index a8cdbca..0000000
--- a/setup.py
+++ /dev/null
@@ -1,25 +0,0 @@
-from setuptools import find_packages, setup
-
-setup(
-    name='ecnet',
-    version='4.1.1',
-    description='Fuel property prediction using QSPR descriptors',
-    url='https://github.com/ecrl/ecnet',
-    author='Travis Kessler',
-    author_email='Travis_Kessler@student.uml.edu',
-    license='MIT',
-    packages=find_packages(),
-    install_requires=[
-        'torch==2.0.0',
-        'scikit-learn==1.2.2',
-        'padelpy==0.1.13',
-        'alvadescpy==0.1.2',
-        'ecabc==3.0.0'
-    ],
-    package_data={
-        'ecnet': [
-            'datasets/data/*'
-        ]
-    },
-    zip_safe=False
-)