Fixed the logic of version comparison.

.github/workflows/python-publish.yml

@@ -0,0 +1,77 @@
+name: Upload Python Package
+
+on:
+  release:
+    types: [published]
+
+permissions:
+  contents: read
+  id-token: write
+
+jobs:
+  release-build:
+    runs-on: ubuntu-latest
+
+    steps:
+      - uses: actions/checkout@v4
+
+      - uses: actions/setup-python@v5
+        with:
+          python-version: "3.8"
+
+      - name: Build release distributions
+        run: |
+          python -m pip install build
+          python -m build
+
+      - name: Upload distributions
+        uses: actions/upload-artifact@v4
+        with:
+          name: release-dists
+          path: dist/
+
+  testpypi-publish:
+    runs-on: ubuntu-latest
+    needs:
+      - release-build
+    permissions:
+      id-token: write
+    environment:
+      name: testpypi
+      url: https://test.pypi.org/p/catmap
+
+    steps:
+      - name: Retrieve release distributions
+        uses: actions/download-artifact@v4
+        with:
+          name: release-dists
+          path: dist/
+
+      - name: Publish release distributions to TestPyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: dist/
+          repository-url: https://test.pypi.org/legacy/
+
+  pypi-publish:
+    runs-on: ubuntu-latest
+    needs:
+      - release-build
+      - testpypi-publish
+    permissions:
+      id-token: write
+    environment:
+      name: pypi
+      url: https://pypi.org/p/catmap
+
+    steps:
+      - name: Retrieve release distributions
+        uses: actions/download-artifact@v4
+        with:
+          name: release-dists
+          path: dist/
+
+      - name: Publish release distributions to PyPI
+        uses: pypa/gh-action-pypi-publish@release/v1
+        with:
+          packages-dir: dist/

setup.py

@@ -1,5 +1,8 @@
 #!/usr/bin/env python
-"""Catalysis Micro-kinetic Analysis Package (CatMAP)"""
+# -*- coding:utf-8 -*-
+"""
+Catalysis Micro-kinetic Analysis Package (CatMAP)
+"""
 
 import os
 import sys
@@ -8,94 +11,72 @@
     from setuptools import setup
 except ImportError:
     from distutils.core import setup
-#from catmap import __version__ as version
-__version__ = "0.3.1"
-__python_version__ = sys.version
-
-maintainer = 'Andrew J. Medford'
-maintainer_email = 'ajmedfor@slac.stanford.edu'
-author = maintainer
-author_email = maintainer_email
-description =  __doc__
-classifiers = [
-        'Development Status :: 4 - Beta',
-        'Environment :: Console',
-        'Environment :: X11 Applications :: GTK',
-        'Intended Audience :: Science/Research',
-        'Intended Audience :: Developers',
-        'OSI Approved :: GNU General Public License (GPL)',
-        'Natural Language :: English',
-        'Operating System :: POSIX :: Linux',
-        'Operating System :: POSIX :: Windows',
-        'Programming Language :: Fortran',
-        'Programming Language :: Python',
-        'Topic :: Education',
-        'Topic :: Scientific/Engineering :: Chemistry',
-        'Topic :: Scientific/Engineering :: Physics',
-        'Topic :: Scientific/Engineering :: Visualization',
-              ]
 
-requires = ['matplotlib',
-            'mpmath',
-            'numpy',
-            'graphviz',
-            'ase' if sys.version >= '3.5' else 'ase==3.17']
+# from catmap import __version__ as version
+__version__ = "0.4.1"
+__python_version__ = sys.version
 
-license = 'COPYING.txt'
-long_description = open('README.md').read()
-name='python-catmap'
-packages = [
-           'catmap',
-           'catmap.analyze',
-           'catmap.api',
-           'catmap.data',
-           'catmap.mappers',
-           'catmap.parsers',
-           'catmap.scalers',
-           'catmap.solvers',
-           'catmap.thermodynamics',
-           ]
-package_dir = {'catmap':'catmap'}
-package_data = {'catmap':[]}
-platforms = ['linux', 'windows']
-if os.name == 'nt':
-    scripts = []
-else:
-    scripts = [
-        'tools/catmap'
-              ]
 
-tests = [
-    	"pgtest~=1.3",
-    	"pytest~=6.0",
-    	"pytest-regressions~=1.0"
-        ]
-extras_require =  {
+setup(
+    author="Andrew J. Medford",
+    author_email="ajmedfor@slac.stanford.edu",
+    classifiers=[
+        "Development Status :: 4 - Beta",
+        "Environment :: Console",
+        "Environment :: X11 Applications :: GTK",
+        "Intended Audience :: Science/Research",
+        "Intended Audience :: Developers",
+        "OSI Approved :: GNU General Public License (GPL)",
+        "Natural Language :: English",
+        "Operating System :: POSIX :: Linux",
+        "Operating System :: POSIX :: Windows",
+        "Programming Language :: Fortran",
+        "Programming Language :: Python",
+        "Topic :: Education",
+        "Topic :: Scientific/Engineering :: Chemistry",
+        "Topic :: Scientific/Engineering :: Physics",
+        "Topic :: Scientific/Engineering :: Visualization",
+    ],
+    description=__doc__,
+    license="COPYING.txt",
+    long_description=open("README.md", "r", encoding="utf-8").read(),
+    maintainer="Andrew J. Medford",
+    maintainer_email="ajmedfor@slac.stanford.edu",
+    name="python-catmap",
+    package_data={"catmap": []},
+    package_dir={"catmap": "catmap"},
+    packages=[
+        "catmap",
+        "catmap.analyze",
+        "catmap.api",
+        "catmap.data",
+        "catmap.mappers",
+        "catmap.parsers",
+        "catmap.scalers",
+        "catmap.solvers",
+        "catmap.thermodynamics",
+    ],
+    platforms=["linux", "windows"],
+    scripts=[] if os.name == "nt" else ["tools/catmap"],
+    url="https://github.com/ajmedford/catmap",
+    version=__version__,
+    install_requires=[
+        "matplotlib",
+        "mpmath",
+        "numpy",
+        "graphviz",
+        "ase" if sys.version_info >= (3, 5) else "ase==3.17",
+    ],
+    tests=[
+        "pgtest~=1.3",
+        "pytest~=6.0",
+        "pytest-regressions~=1.0",
+    ],
+    extras_require={
         "tests": [
             "pgtest~=1.3",
             "pytest~=6.0",
-            "pytest-regressions~=1.0"
+            "pytest-regressions~=1.0",
         ],
-    }
-url = 'https://github.com/ajmedford/catmap'
-
-setup(
-      author=author,
-      author_email=author_email,
-      description=description,
-      license=license,
-      long_description=long_description,
-      maintainer=maintainer,
-      maintainer_email=maintainer_email,
-      name=name,
-      package_data=package_data,
-      package_dir=package_dir,
-      packages=packages,
-      platforms=platforms,
-      scripts=scripts,
-      url=url,
-      version=__version__,
-      install_requires = requires,
-      tests=tests,
-      extras_require=extras_require,
-      )
+    },
+)