Merge branch 'main' into multi_version_release

.ci_support/environment-docs.yml

@@ -8,7 +8,7 @@ dependencies:
   - ase =3.22.1
   - coverage
   - numpy =1.26.0
-  - scipy =1.11.3
+  - scipy =1.11.4
   - spglib =2.1.0
   - phonopy =2.20.0
   - structuretoolkit =0.0.11

.ci_support/environment.yml

@@ -4,7 +4,7 @@ dependencies:
 - ase =3.22.1
 - coverage
 - numpy =1.26.0
-- scipy =1.11.3
+- scipy =1.11.4
 - spglib =2.1.0
 - phonopy =2.20.0
 - structuretoolkit =0.0.12

.github/workflows/deploy.yml

@@ -27,7 +27,7 @@ jobs:
     - name: Convert dependencies
       run: |
         cp .ci_support/environment-old.yml environment.yml
-        python .ci_support/release.py; cat setup.py
+        python .ci_support/release.py; cat pyproject.toml
     - name: Build
       run: python setup.py sdist bdist_wheel
     - name: Publish distribution 📦 to PyPI

atomistics/workflows/phonons/helper.py

@@ -109,7 +109,7 @@ def plot_band_structure(
     axis=None,
     *args,
     label: Optional[str] = None,
-    **kwargs
+    **kwargs,
 ):
     """
     Plot bandstructure calculated with :meth:`.get_bandstructure`.

atomistics/workflows/phonons/workflow.py

@@ -207,7 +207,7 @@ def plot_band_structure(
             axis=axis,
             *args,
             label=label,
-            **kwargs
+            **kwargs,
         )
 
     def plot_dos(self, *args, axis=None, **kwargs):
@@ -216,5 +216,5 @@ def plot_dos(self, *args, axis=None, **kwargs):
             dos_total=self._dos_dict["total_dos"],
             *args,
             axis=axis,
-            **kwargs
+            **kwargs,
         )

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 = "[email protected]" },
+]
+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==1.11.4",
+    "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-"

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='[email protected]',
-    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()