Switch to pyproject.toml

.ci_support/release.py

@@ -0,0 +1,61 @@
+def get_setup_version_and_pattern(setup_content):
+    depend_lst, version_lst = [], []
+    for l in setup_content:
+        if '==' in l:
+            lst = l.split('[')[-1].split(']')[0].replace(' ', '').replace('"', '').replace("'", '').split(',')
+            for dep in lst:
+                if dep != '\n':
+                    version_lst.append(dep.split('==')[1])
+                    depend_lst.append(dep.split('==')[0])
+
+    version_high_dict = {d: v for d, v in zip(depend_lst, version_lst)}
+    return version_high_dict
+
+
+def get_env_version(env_content):
+    read_flag = False
+    depend_lst, version_lst = [], []
+    for l in env_content:
+        if 'dependencies:' in l:
+            read_flag = True
+        elif read_flag:
+            lst = l.replace('-', '').replace(' ', '').replace('\n', '').split("=")
+            if len(lst) == 2:
+                depend_lst.append(lst[0])
+                version_lst.append(lst[1])
+    return {d:v for d, v in zip(depend_lst, version_lst)}
+
+
+def update_dependencies(setup_content, version_low_dict, version_high_dict):
+    version_combo_dict = {}
+    for dep, ver in version_high_dict.items():
+        if dep in version_low_dict.keys() and version_low_dict[dep] != ver:
+            version_combo_dict[dep] = dep + ">=" + version_low_dict[dep] + ",<=" + ver
+        else:
+            version_combo_dict[dep] = dep + "==" + ver
+
+    setup_content_new = ""
+    pattern_dict = {d:d + "==" + v for d, v in version_high_dict.items()}
+    for l in setup_content:
+        for k, v in pattern_dict.items():
+            if v in l:
+                l = l.replace(v, version_combo_dict[k])
+        setup_content_new +=l
+    return setup_content_new
+
+
+if __name__ == "__main__":
+    with open('pyproject.toml', "r") as f:
+        setup_content = f.readlines()
+
+    with open('environment.yml', "r") as f:
+        env_content = f.readlines()
+
+    setup_content_new = update_dependencies(
+        setup_content=setup_content[2:],
+        version_low_dict=get_env_version(env_content=env_content),
+        version_high_dict=get_setup_version_and_pattern(setup_content=setup_content[2:]),
+    )
+
+    with open('pyproject.toml', "w") as f:
+        f.writelines("".join(setup_content[:2]) + setup_content_new)

.github/workflows/deploy.yml

@@ -22,15 +22,13 @@ jobs:
     - uses: actions/setup-python@v2
       with:
         python-version: "3.11"
-
     - name: Install dependencies
-      run: >-
-        python -m pip install --user --upgrade setuptools wheel
+      run: python -m pip install --user --upgrade cloudpickle pyzmq setuptools tqdm versioneer wheel
     - name: Convert dependencies
-      run: >-
-        sed -i 's/==/>=/g' setup.py; cat setup.py
+      run: |
+        cp .ci_support/environment-old.yml environment.yml
+        python .ci_support/release.py; cat pyproject.toml
     - name: Build
-      run: >-
-        python setup.py sdist bdist_wheel
+      run: python setup.py sdist bdist_wheel
     - name: Publish distribution 📦 to PyPI
       uses: pypa/gh-action-pypi-publish@release/v1

.github/workflows/unittest-flux.yml

@@ -38,16 +38,14 @@ jobs:
         channel-priority: strict
         auto-update-conda: true
         environment-file: ${{ matrix.environment-file }}
-    - name: Install flux
-      shell: bash -l {0}
-      run: mamba install -y flux-core coverage
-    - name: Setup
-      shell: bash -l {0}
-      run: pip install --no-deps .
     - name: Test
       shell: bash -l {0}
       timeout-minutes: 5
-      run: cd tests; coverage run --omit pympipool/_version.py -m unittest discover .
+      run: |
+        mamba install -y flux-core coverage
+        pip install --no-deps .
+        cd tests
+        coverage run --omit pympipool/_version.py -m unittest discover .
       env:
         OMPI_MCA_plm: 'isolated'
         OMPI_MCA_rmaps_base_oversubscribe: 'yes'

.github/workflows/unittest-mpich.yml

@@ -51,10 +51,10 @@ jobs:
         channel-priority: strict
         auto-update-conda: true
         environment-file: .ci_support/environment-mpich.yml
-    - name: Setup
-      shell: bash -l {0}
-      run: pip install --no-deps .
     - name: Test
       shell: bash -l {0}
       timeout-minutes: 5
-      run: cd tests; python -m unittest discover .
+      run: |
+        pip install --no-deps .
+        cd tests
+        python -m unittest discover .

.github/workflows/unittest-openmpi.yml

@@ -51,13 +51,13 @@ jobs:
         channel-priority: strict
         auto-update-conda: true
         environment-file: .ci_support/environment-openmpi.yml
-    - name: Setup
-      shell: bash -l {0}
-      run: pip install --no-deps .
     - name: Test
       shell: bash -l {0}
       timeout-minutes: 5
-      run: cd tests; python -m unittest discover .
+      run: |
+        pip install --no-deps .
+        cd tests
+        python -m unittest discover .
       env:
         OMPI_MCA_plm: 'isolated'
         OMPI_MCA_rmaps_base_oversubscribe: 'yes'

.github/workflows/unittest-win.yml

@@ -28,10 +28,10 @@ jobs:
         channel-priority: strict
         auto-update-conda: true
         environment-file: .ci_support/environment-win.yml
-    - name: Setup
-      shell: bash -l {0}
-      run: pip install --no-deps .
     - name: Test
       shell: bash -l {0}
       timeout-minutes: 5
-      run: cd tests; python -m unittest discover .
+      run: |
+        pip install --no-deps .
+        cd tests
+        python -m unittest discover .

.github/workflows/unittests-old.yml

@@ -23,13 +23,13 @@ jobs:
         channel-priority: strict
         auto-update-conda: true
         environment-file: .ci_support/environment-old.yml
-    - name: Setup
-      shell: bash -l {0}
-      run: pip install --no-deps .
     - name: Test
       shell: bash -l {0}
       timeout-minutes: 5
-      run: cd tests; python -m unittest discover .
+      run: |
+        pip install --no-deps .
+        cd tests
+        python -m unittest discover .
       env:
         OMPI_MCA_plm: 'isolated'
         OMPI_MCA_rmaps_base_oversubscribe: 'yes'

MANIFEST.in

@@ -1,3 +1 @@
-include versioneer.py
-include pympipool/_version.py
 include LICENSE

pympipool/__init__.py

@@ -20,7 +20,6 @@
 
 
 __version__ = get_versions()["version"]
-del get_versions
 
 
 class Executor:

pyproject.toml

@@ -0,0 +1,50 @@
+[build-system]
+requires = ["cloudpickle", "pyzmq", "setuptools", "tqdm", "versioneer[toml]==0.29"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "pympipool"
+description = "Scale serial and MPI-parallel python functions over hundreds of compute nodes all from within a jupyter notebook or serial python process."
+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",
+]
+dependencies = [
+    "cloudpickle==3.0.0",
+    "mpi4py==3.1.5",
+    "pyzmq==25.1.1",
+    "tqdm==4.66.1",
+]
+dynamic = ["version"]
+
+[project.urls]
+Homepage = "https://github.com/pyiron/pympipool"
+Documentation = "https://pympipool.readthedocs.io"
+Repository = "https://github.com/pyiron/pympipool"
+
+[tool.setuptools.packages.find]
+include = ["pympipool*"]
+
+[tool.setuptools.dynamic]
+version = {attr = "pympipool.__version__"}
+
+[tool.versioneer]
+VCS = "git"
+style = "pep440-pre"
+versionfile_source = "pympipool/_version.py"
+parentdir_prefix = "pympipool"
+tag_prefix = "pympipool-"

setup.py

@@ -1,37 +1,8 @@
-"""
-Setuptools based setup module
-"""
-from setuptools import setup, find_packages
-from pathlib import Path
-import versioneer
+from setuptools import setup
 
+import versioneer
 
 setup(
-    name='pympipool',
     version=versioneer.get_version(),
-    description='pympipool - Scale serial and MPI-parallel python functions over hundreds of compute nodes all from within a jupyter notebook or serial python process.',
-    long_description=Path("README.md").read_text(),
-    long_description_content_type='text/markdown',
-    url='https://github.com/pyiron/pympipool',
-    author_email='[email protected]',
-    license='BSD',
-
-    classifiers=[
-        'Development Status :: 5 - Production/Stable',
-        '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'
-    ],
-    packages=find_packages(exclude=["*tests*", "*.ci_support*"]),
-    install_requires=[
-        'cloudpickle==3.0.0',
-        'mpi4py==3.1.5',
-        'tqdm==4.66.1',
-        'pyzmq==25.1.1',
-    ],
     cmdclass=versioneer.get_cmdclass(),
-)
+)