Merge pull request #95 from pyiron/pyproject_toml

Switch to pyproject.toml

.ci_support/environment-old.yml

@@ -1,5 +1,6 @@
 channels:
   - conda-forge
 dependencies:
+  - numpy =1.23.5
   - pandas =1.5.3
   - scandir =1.10.0

.ci_support/environment.yml

@@ -2,5 +2,6 @@ channels:
   - conda-forge
 dependencies:
   - coverage
+  - numpy =1.26.0
   - pandas =2.1.3
   - scandir =1.10.0

.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,
+        version_low_dict=get_env_version(env_content=env_content),
+        version_high_dict=get_setup_version_and_pattern(setup_content=setup_content),
+    )
+
+    with open('pyproject.toml', "w") as f:
+        f.writelines(setup_content_new)

.github/workflows/deploy.yml

@@ -23,13 +23,12 @@ jobs:
       with:
         python-version: "3.11"
     - name: Install dependencies
-      run: >-
-        python -m pip install --user --upgrade setuptools wheel
+      run: python -m pip install --user --upgrade setuptools 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/pypicheck.yml

@@ -11,15 +11,15 @@ jobs:
     runs-on: ubuntu-latest
     steps:
     - uses: actions/checkout@v4
-    - uses: conda-incubator/setup-miniconda@v2.2.0
+    - uses: conda-incubator/setup-miniconda@v2
       with:
         python-version: "3.10"
-        mamba-version: "*"
+        miniforge-variant: Mambaforge
         channels: conda-forge
         channel-priority: strict
-        auto-update-conda: true  
+        activate-environment: my-env
         environment-file: .ci_support/environment.yml
-        miniforge-variant: Mambaforge
+        use-mamba: true
     - name: Setup
       shell: bash -l {0}
       run: |

.github/workflows/unittests.yml

@@ -47,15 +47,15 @@ jobs:
 
     steps:
     - uses: actions/checkout@v4
-    - uses: conda-incubator/setup-miniconda@v2.2.0
+    - uses: conda-incubator/setup-miniconda@v2
       with:
         python-version: ${{ matrix.python-version }}
-        mamba-version: "*"
+        miniforge-variant: Mambaforge
         channels: conda-forge
         channel-priority: strict
-        auto-update-conda: true  
+        activate-environment: my-env
         environment-file: .ci_support/environment.yml
-        miniforge-variant: Mambaforge
+        use-mamba: true
     - name: Test
       shell: bash -l {0}
       run: |

.github/workflows/unittests_old.yml

@@ -14,15 +14,15 @@ jobs:
     runs-on: ubuntu-latest
     steps:
     - uses: actions/checkout@v4
-    - uses: conda-incubator/setup-miniconda@v2.2.0
+    - uses: conda-incubator/setup-miniconda@v2
       with:
         python-version: '3.9'
-        mamba-version: "*"
+        miniforge-variant: Mambaforge
         channels: conda-forge
         channel-priority: strict
-        auto-update-conda: true
+        activate-environment: my-env
         environment-file: .ci_support/environment-old.yml
-        miniforge-variant: Mambaforge
+        use-mamba: true
     - name: Test
       shell: bash -l {0}
       run: |

pyfileindex/__init__.py

@@ -1,8 +1,8 @@
-__version__ = "0.0.1"
-__all__ = []
+from . import _version
 
-from ._version import get_versions
-from .pyfileindex import PyFileIndex
+try:
+    from pyfileindex.pyfileindex import PyFileIndex
+except ImportError:
+    pass
 
-__version__ = get_versions()["version"]
-del get_versions
+__version__ = _version.get_versions()["version"]

pyproject.toml

@@ -0,0 +1,49 @@
+[build-system]
+requires = ["setuptools"]
+build-backend = "setuptools.build_meta"
+
+[project]
+name = "pyfileindex"
+description = "pyfileindex - pythonic file system index"
+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",
+]
+dependencies = [
+    "numpy==1.26.0",
+    "pandas==2.1.3",
+    "scandir==1.10.0",
+]
+dynamic = ["version"]
+
+[project.urls]
+Homepage = "https://github.com/pyiron/pyfileindex"
+Documentation = "https://github.com/pyiron/pyfileindex"
+Repository = "https://github.com/pyiron/pyfileindex"
+
+[tool.setuptools]
+packages = ["pyfileindex"]
+
+[tool.setuptools.dynamic]
+version = {attr = "pyfileindex.__version__"}
+
+[tool.versioneer]
+VCS = "git"
+style = "pep440-pre"
+versionfile_source = "pyfileindex/_version.py"
+parentdir_prefix = "pyfileindex"
+tag_prefix = "pyfileindex-"

setup.py

@@ -1,37 +1,3 @@
-"""
-Setuptools based setup module
-"""
-from setuptools import setup, find_packages
-import versioneer
+from setuptools import setup
 
-setup(
-    name='pyfileindex',
-    version=versioneer.get_version(),
-    description='pyfileindex - pythonic file system index',
-    long_description='pyfileindex creates a dynamic file system index inside a pandas DataFrame.',
-
-    url='https://github.com/pyfileindex/pyfileindex',
-    author='Jan Janssen',
-    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 :: 3.7',
-                 'Programming Language :: Python :: 3.8',
-                 'Programming Language :: Python :: 3.9',
-                 'Programming Language :: Python :: 3.10',
-                 'Programming Language :: Python :: 3.11'
-                ],
-
-    keywords='pyfileindex',
-    packages=find_packages(exclude=["*tests*", "*binder*", "*notebooks*"]),
-    install_requires=[
-        'pandas==2.1.3',
-        'scandir==1.10.0'
-    ],
-    cmdclass=versioneer.get_cmdclass(),
-    )
+setup()