Managing and Installing Python Packages in SAMSON.

Streamlining workflows is essential for molecular modelers, and managing Python packages effectively can significantly enhance productivity. With SAMSON’s integrated Python environment, you can quickly and easily handle Python packages directly from within the platform. Let’s take a closer look at how SAMSON simplifies the process of managing and installing Python packages to support your modeling and simulation tasks.

The Python Package Manager

SAMSON provides a dedicated Python Package Manager to help you install, update, or uninstall Python packages. Combined with SAMSON’s seamless integration, this functionality eliminates the need to manage packages externally.

To open the Python Package Manager:

  • Go to the Python Console, and click on Edit > Manage packages…

This opens a user-friendly window where you can see a list of installed packages and their versions. You can also manage packages by their exact version or incorporate flags for added flexibility.

Manage packages...

Installing Python Packages

Installing Python packages is straightforward in SAMSON. Here’s how to do it:

  1. In the Package Manager, provide the name of the package you want to install.
  2. Click on the Install button.

Package Manager: install a Python package

SAMSON leverages pip in the backend, which gives you advanced capabilities:

  • Specify package versions (e.g., foo==1.2.0).
  • Add pip flags, like --upgrade to fetch the latest versions.

Installing Local Python Packages

Need to work with local Python packages? SAMSON has you covered. To install a local package:

  • Provide the path to the package’s directory with a valid setup.py.
  • Click Install.

Package Manager: install a local Python package

You can even install packages in an editable mode (pip install -e), which is useful for making changes to the source files. Just remember, if you’re not modifying source code, a regular installation is recommended for stability.

On macOS, editable packages might require reinstallation or non-editable installation due to specific dependencies. Be prepared to troubleshoot this if encountered.

Uninstalling Python Packages

When you no longer need a package, removing it is simple. In the Python Package Manager, provide the package’s name and click Uninstall. This works for both PyPI packages and local installations.

Why It Matters

Efficient management of Python packages is crucial for molecular modelers working with tools like machine learning, bioinformatics, or simulation libraries. SAMSON streamlines this process, helping you focus more on your science and less on setup.

You can learn more about managing Python packages and other scripting features on the official SAMSON Python scripting documentation page.

Note: SAMSON and all SAMSON Extensions are free for non-commercial use. You can download SAMSON at samson-connect.net.

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