From b4713362ac6d5fb9c6a0a1a2e69b591d2285e54e Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= <janssen@mpie.de>
Date: Fri, 24 Nov 2023 16:29:37 +0100
Subject: [PATCH] Test pyproject.toml

---
 .github/workflows/deploy.yml |  2 +-
 pyproject.toml               | 63 ++++++++++++++++++++++++++++++++++++
 setup.py                     | 45 ++------------------------
 3 files changed, 66 insertions(+), 44 deletions(-)
 create mode 100644 pyproject.toml

diff --git a/.github/workflows/deploy.yml b/.github/workflows/deploy.yml
index f567fa45..7e245cba 100644
--- a/.github/workflows/deploy.yml
+++ b/.github/workflows/deploy.yml
@@ -27,7 +27,7 @@ jobs:
         python -m pip install --user --upgrade setuptools wheel
     - name: Convert dependencies
       run: >-
-        sed -i 's/==/>=/g' setup.py; cat setup.py
+        sed -i 's/==/>=/g' pyproject.toml; cat pyproject.toml
     - name: Build
       run: >-
         python setup.py sdist bdist_wheel
diff --git a/pyproject.toml b/pyproject.toml
new file mode 100644
index 00000000..94003ae9
--- /dev/null
+++ b/pyproject.toml
@@ -0,0 +1,63 @@
+[build-system]
+requires = ["setuptools"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "atomistics"
+description = "Interfaces for atomistic simulation codes and workflows"
+authors = [
+    { name = "Jan Janssen", email = "janssen@mpie.de" },
+]
+readme = "README.md"
+license = { file = "LICENSE" }
+keywords = ["pyiron"]
+requires-python = ">=3.8"
+classifiers = [
+    "Development Status :: 5 - Production/Stable",
+    "Topic :: Scientific/Engineering :: Physics",
+    "License :: OSI Approved :: BSD License",
+    "Intended Audience :: Science/Research",
+    "Operating System :: OS Independent",
+    "Programming Language :: Python :: 3.8",
+    "Programming Language :: Python :: 3.9",
+    "Programming Language :: Python :: 3.10",
+    "Programming Language :: Python :: 3.11",
+    "Programming Language :: Python :: 3.12",
+]
+dependencies = [
+    "ase==3.22.1",
+    "numpy==1.26.0",
+    "scipy==1.11.3",
+    "spglib==2.1.0",
+]
+dynamic = ["version"]
+
+[project.urls]
+Homepage = "https://github.com/pyiron/atomistics"
+Documentation = "https://atomistics.readthedocs.io"
+Repository = "https://github.com/pyiron/atomistics"
+
+[project.optional-dependencies]
+phonopy = [
+    "phonopy==2.20.0",
+    "seekpath==2.1.0",
+    "structuretoolkit==0.0.12",
+]
+gpaw = [
+    "gpaw==23.9.1",
+]
+lammps = [
+    "pylammpsmpi==0.2.6",
+    "jinja2==3.1.2",
+    "pandas==2.1.3",
+]
+
+[tool.setuptools]
+packages = ["atomistics"]
+
+[tool.versioneer]
+VCS = "git"
+style = "pep440"
+versionfile_source = "atomistics/_version.py"
+parentdir_prefix = "atomistics"
+tag_prefix = "atomistics-"
diff --git a/setup.py b/setup.py
index b712095f..fc1f76c8 100644
--- a/setup.py
+++ b/setup.py
@@ -1,44 +1,3 @@
-"""
-Setuptools based setup module
-"""
-from setuptools import setup, find_packages
-from pathlib import Path
-import versioneer
+from setuptools import setup
 
-setup(
-    name='atomistics',
-    version=versioneer.get_version(),
-    description='atomistics - materials science workgflows to calculate material properties',
-    long_description=Path("README.md").read_text(),
-    long_description_content_type='text/markdown',
-    url='https://github.com/pyiron/atomistics',
-    author='Max-Planck-Institut für Eisenforschung GmbH - Computational Materials Design (CM) Department',
-    author_email='janssen@mpie.de',
-    license='BSD',
-
-    classifiers=['Development Status :: 5 - Production/Stable',
-                 'Topic :: Scientific/Engineering :: Physics',
-                 'License :: OSI Approved :: BSD License',
-                 'Intended Audience :: Science/Research',
-                 'Operating System :: OS Independent',
-                 'Programming Language :: Python :: 3.8',
-                 'Programming Language :: Python :: 3.9',
-                 'Programming Language :: Python :: 3.10',
-                 'Programming Language :: Python :: 3.11'
-                ],
-
-    keywords='pyiron',
-    packages=find_packages(exclude=["*tests*", "*docs*", "*binder*", "*conda*", "*notebooks*", "*.ci_support*"]),
-    install_requires=[
-        'ase==3.22.1',
-        'numpy==1.26.0',
-        'scipy==1.11.3',
-        'spglib==2.1.0',
-    ],
-    extras_require={
-        "phonopy": ['phonopy==2.20.0', 'seekpath==2.1.0', 'structuretoolkit==0.0.12'],
-        "gpaw": ['gpaw==23.9.1'],
-        "lammps": ['pylammpsmpi==0.2.6', 'jinja2==3.1.2', 'pandas==2.1.3']
-    },
-    cmdclass=versioneer.get_cmdclass(),
-)
+setup()
\ No newline at end of file