Updated README.md and release.py.

README.md

@@ -15,11 +15,11 @@
 
 ## The QC Suite of Programs
 
-- [qcio](https://github.com/coltonbh/qcio) - Beautiful and user friendly data structures for quantum chemistry.
+- [qcio](https://github.com/coltonbh/qcio) - Elegant and intuitive data structures for quantum chemistry, featuring seamless Jupyter Notebook visualizations.
 - [qcparse](https://github.com/coltonbh/qcparse) - A library for efficient parsing of quantum chemistry data into structured `qcio` objects.
-- [qcop](https://github.com/coltonbh/qcop) - A package for operating quantum chemistry programs using `qcio` standardized data structures. Compatible with `TeraChem`, `psi4`, `QChem`, `NWChem`, `ORCA`, `Molpro`, `geomeTRIC` and many more.
-- [BigChem](https://github.com/mtzgroup/bigchem) - A distributed application for running quantum chemistry calculations at scale across clusters of computers or the cloud. Bring multi-node scaling to your favorite quantum chemistry program.
-- `ChemCloud` - A [web application](https://github.com/mtzgroup/chemcloud-server) and associated [Python client](https://github.com/mtzgroup/chemcloud-client) for exposing a BigChem cluster securely over the internet.
+- [qcop](https://github.com/coltonbh/qcop) - A package for operating quantum chemistry programs using `qcio` standardized data structures. Compatible with `TeraChem`, `psi4`, `QChem`, `NWChem`, `ORCA`, `Molpro`, `geomeTRIC`, and many more, featuring seamless Jupyter Notebook visualizations.
+- [BigChem](https://github.com/mtzgroup/bigchem) - A distributed application for running quantum chemistry calculations at scale across clusters of computers or the cloud. Bring multi-node scaling to your favorite quantum chemistry program, featuring seamless Jupyter Notebook visualizations.
+- `ChemCloud` - A [web application](https://github.com/mtzgroup/chemcloud-server) and associated [Python client](https://github.com/mtzgroup/chemcloud-client) for exposing a BigChem cluster securely over the internet, featuring seamless Jupyter Notebook visualizations.
 
 ## Installation
 
@@ -89,6 +89,36 @@ output.ptraceback # Shortcut to print out the traceback in human readable format
 
 Examples of various computations can be found in the [examples directory](https://github.com/mtzgroup/chemcloud-client/tree/main/examples).
 
+## ✨ Visualization ✨
+
+Visualize all your results with a single line of code!
+
+First install the visualization module:
+
+```sh
+pip install qcio[view]
+```
+
+or if your shell requires `''` around arguments with brackets:
+
+```sh
+pip install 'qcio[view]'
+```
+
+Then in a Jupyter notebook import the `qcio` view module and call `view.view(...)` passing it one or any number of `qcio` objects you want to visualizing including `Structure` objects or any `ProgramOutput` object. You may also pass an array of `titles` and/or `subtitles` to add additional information to the molecular structure display. If no titles are passed `qcio` with look for `Structure` identifiers such as a name or SMILES to label the `Structure`.
+
+![Structure Viewer](https://public.coltonhicks.com/assets/qcio/structure_viewer.png)
+
+Seamless visualizations for `ProgramOutput` objects make results analysis easy!
+
+![Optimization Viewer](https://public.coltonhicks.com/assets/qcio/optimization_viewer.png)
+
+Single point calculations display their results in a table.
+
+![Single Point Viewer](https://public.coltonhicks.com/assets/qcio/single_point_viewer.png)
+
+If you want to use the HTML generated by the viewer to build your own dashboards use the functions inside of `qcio.view.py` that begin with the word `generate_` to create HTML you can insert into any dashboard.
+
 ## Support
 
 If you have any issues with `chemcloud` or would like to request a feature, please open an [issue](https://github.com/mtzgroup/chemcloud-client/issues).

scripts/release.py

@@ -25,8 +25,7 @@ def update_version_with_poetry(version):
 def update_changelog(version, repo_url):
     """Update the CHANGELOG.md file with the new version and today's date."""
     print("Updating CHANGELOG.md...")
-    CHANGELOG_PATH = "docs/CHANGELOG.md"
-    with open(CHANGELOG_PATH, "r") as file:
+    with open("CHANGELOG.md", "r") as file:
         lines = file.readlines()
 
     today = datetime.today().strftime("%Y-%m-%d")
@@ -49,7 +48,7 @@ def update_changelog(version, repo_url):
             lines.insert(i + 1, new_version_link)
             break
 
-    with open(CHANGELOG_PATH, "w") as file:
+    with open("CHANGELOG.md", "w") as file:
         file.writelines(lines)
 
 
@@ -66,17 +65,43 @@ def run_git_commands(version):
     subprocess.run(["git", "push"], check=True)
 
 
+def confirm_version(version: str):
+    """Ask the user to confirm the version number before proceeding."""
+    while True:
+        response = (
+            input(f"Are you sure you want to release {version}? (Y/N): ")
+            .strip()
+            .lower()
+        )
+        if response in ["y", "n"]:
+            return response == "y"
+        else:
+            print("Invalid input. Please enter 'Y' or 'N'.")
+
+
 def main():
     """Main entry point for the script."""
+    from pathlib import Path
+
     if len(sys.argv) != 2:
         print("Usage: release.py <version>")
         sys.exit(1)
 
     version = sys.argv[1]
 
+    original_pyproject = Path("pyproject.toml").read_text()
+    original_changelog = Path("CHANGELOG.md").read_text()
+
     repo_url = get_repo_url()
     update_version_with_poetry(version)
     update_changelog(version, repo_url)
+    if confirm_version(version):
+        print("Proceeding with the release...")
+    else:
+        print("Reverting changes...")
+        Path("pyproject.toml").write_text(original_pyproject)
+        Path("CHANGELOG.md").write_text(original_changelog)
+        sys.exit(1)
     run_git_commands(version)