pyphyschemtools 0.1.3__tar.gz → 0.1.4__tar.gz

{pyphyschemtools-0.1.3/pyphyschemtools.egg-info → pyphyschemtools-0.1.4}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pyphyschemtools
-Version: 0.1.3
+Version: 0.1.4
 Summary: A comprehensive Python toolbox for physical chemistry and cheminformatics
 Author-email: "Romuald POTEAU, LPCNO" <romuald.poteau@utoulouse.fr>
 Project-URL: Homepage, https://github.com/rpoteau/pyphyschemtools

pyphyschemtools-0.1.4/push_pyPi_doc.md

@@ -0,0 +1,64 @@
+# Script Documentation: `push_pyPi.sh`
+
+This bash script automates the maintenance and publication lifecycle for the `pyphyschemtools` library. It ensures synchronization between the source code, version metadata, and documentation.
+
+---
+
+## 🛠 Functionalities
+
+### 1. Version Management & Synchronization
+The script acts as a single source of truth for versioning across multiple files:
+* **PyPI Check**: Queries the Python Package Index via `curl` and `jq` to verify the current published version.
+* **Semantic Increment**: Supports `patch`, `minor`, and `major` updates.
+* **Automated Updates**:
+    * `pyproject.toml`: Updates the `version` key.
+    * `pyphyschemtools/__init__.py`: Updates `__version__` and sets `__last_update__` to the current date.
+    * `docs/source/conf.py`: Synchronizes both `version` (X.Y) and `release` (X.Y.Z).
+
+### 2. Quality Control (Documentation Guard)
+To prevent publishing broken documentation, the script includes a validation gate:
+* **Pre-commit Build**: Runs `make clean && make html` within the `docs/` directory.
+* **Error Interception**: If Sphinx detects any **"Unexpected indentation"** or syntax errors in docstrings, the script terminates immediately (`exit 1`) and cancels the release.
+
+### 3. Git Workflow Automation
+* **Large File Filtering**: Scans the project for files larger than 49MB and adds them to a temporary `.LargeFiles` list to update `.gitignore`, preventing push rejections on GitHub.
+* **Commit & Tag**: Automates the `git add`, `git commit` (with version bump message), and `git tag` process.
+* **Remote Push**: Pushes both the code and the version tags to the remote repository.
+
+### 4. Build & Distribution
+* **Clean Room Build**: Deletes previous `build/`, `dist/`, and `*.egg-info` directories to avoid artifact contamination.
+* **Package Generation**: Uses `python -m build` to create standard Source and Wheel distributions.
+* **PyPI Upload**: Securely uploads the content of `dist/` to PyPI using `twine`.
+
+### 5. Environment Refresh
+* **Editable Install**: Concludes by running `pip install -e .` to ensure the local development environment is synced with the newly bumped version.
+
+---
+
+## 🚀 Usage
+
+```bash
+# Give execution rights (one-time)
+chmod +x push_pyPi.sh
+
+# Run the script
+./push_pyPi.sh
+
+The script supports optional commit comments via command-line arguments.
+
+**Option 1: Version only (Default)** 
+If you run the script without arguments, the git commit message will only contain the version bump details.
+
+```bash
+./push_pyPi.sh
+```
+
+**Option 2: Version + Custom Comment** 
+To add context to your release (e.g., "fixed spectra bug"), pass the comment as a quoted string:
+
+```bash
+./push_pyPi.sh "Add support for TDDFT gaussian summing"
+```
+
+The resulting commit will look like: 
+Bump version: 1.0.1 → 1.0.2 (Add support for TDDFT gaussian summing).

{pyphyschemtools-0.1.3 → pyphyschemtools-0.1.4}/pyphyschemtools/__init__.py

@@ -1,5 +1,5 @@
 # tools4pyPhysChem/__init__.py
-__version__ = "0.1.3"
+__version__ = "0.1.4"
 __last_update__ = "2026-02-02"
 
 import importlib

{pyphyschemtools-0.1.3 → pyphyschemtools-0.1.4/pyphyschemtools.egg-info}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: pyphyschemtools
-Version: 0.1.3
+Version: 0.1.4
 Summary: A comprehensive Python toolbox for physical chemistry and cheminformatics
 Author-email: "Romuald POTEAU, LPCNO" <romuald.poteau@utoulouse.fr>
 Project-URL: Homepage, https://github.com/rpoteau/pyphyschemtools

{pyphyschemtools-0.1.3 → pyphyschemtools-0.1.4}/pyphyschemtools.egg-info/SOURCES.txt

@@ -2,6 +2,7 @@ CHANGELOG.md
 LICENSE
 MANIFEST.in
 README.md
+push_pyPi_doc.md
 pyproject.toml
 docs/Makefile
 docs/make.bat
@@ -89,14 +90,12 @@ docs/build/html/_static/fonts/RobotoSlab/roboto-slab-v7-regular.woff2
 docs/build/html/_static/js/badge_only.js
 docs/build/html/_static/js/theme.js
 docs/build/html/_static/js/versions.js
-docs/source/.pyphyschemtools.rst.swp
 docs/source/conf.py
 docs/source/index.rst
 docs/source/modules.rst
 docs/source/pyphyschemtools.icons_logos_banner.rst
 docs/source/pyphyschemtools.rst
 docs/source/_static/tools4pyPC_banner.svg
-pyphyschemtools/.__init__.py.swp
 pyphyschemtools/.readthedocs.yaml
 pyphyschemtools/Chem3D.py
 pyphyschemtools/ML.py

{pyphyschemtools-0.1.3 → pyphyschemtools-0.1.4}/pyproject.toml

@@ -1,6 +1,6 @@
 [project]
 name = "pyphyschemtools"
-version = "0.1.3"
+version = "0.1.4"
 description = "A comprehensive Python toolbox for physical chemistry and cheminformatics"
 authors = [{name = "Romuald POTEAU, LPCNO", email = "romuald.poteau@utoulouse.fr"}]
 readme = "README.md"