Python environmennt management

pipManagement tool

The pipManagement tool is a cross-platform CLI utility designed to simplify the maintenance of Python virtual environments specifically for physical chemistry workflows.

Key Features

  • Auto-Detection: Automatically scans your PIP_MGMT_FOLDER (defaulting to ~/Python3) for valid virtual environments. No manual editing of the script is required when adding new environments.

  • Cross-Platform: Works natively on Linux, macOS (Darwin), and Windows by detecting the correct activation paths (bin/ vs Scripts/).

  • Dependency Safety: Automatically runs pip check after installations or removals to ensure your scientific stack remains consistent and free of version conflicts.

  • Alphabetical Mapping: Automatically maps detected environments to a simple letter-based selection menu (a, b, c…) sorted case-insensitively.

Usage

Once pyphyschemtools is installed, the command is universal across all operating systems. Open your terminal (Terminal on Mac/Linux, or PowerShell/CMD on Windows) and type:

pipManagement

Configuration: Setting up PIP_MGMT_FOLDER

By default, the tool looks for a folder named Python3 located directly in your User Home directory. If your virtual environments are stored in a different location, you must define the PIP_MGMT_FOLDER environment variable.

The tool resolves the final path by combining your Home Directory with the value of this variable:

  • Linux/macOS: /home/username/ + PIP_MGMT_FOLDER

  • Windows: C:\Users\username\ + PIP_MGMT_FOLDER

🐧 Linux & 🍎 macOS (Zsh/Bash)

On Unix-based systems, you define the variable in your shell configuration file so it is loaded every time you open a terminal.

  1. Open your configuration file (most modern Macs use ~/.zshrc, while Linux usually uses ~/.bashrc):

    nano ~/.zshrc  #mac
nano ~/.bashrc #linux

  2. Add the following line at the end of the file:

    export PIP_MGMT_FOLDER="MyCustomFolder"

  3. Save and Exit: Press Ctrl+O, then Enter to save, and Ctrl+X to exit.

  4. Refresh your current shell to apply the changes immediately:

    source ~/.zshrc #mac
source ~/.bashrc #linux

πŸͺŸ Windows (PowerShell / CMD)

Windows users can set this globally through the System Properties to ensure it works in both PowerShell and Command Prompt.

  1. Press the Windows Key and type env.

  2. Select Edit the system environment variables.

  3. In the window that appears, click the Environment Variables button at the bottom right.

  4. Under the User variables section (the top half), click New….

  5. Fill in the details:

    • Variable name: PIP_MGMT_FOLDER

    • Variable value: MyCustomFolder (e.g., Documents\PythonEnvs)

  6. Click OK on all windows and restart any open terminal windows for the change to take effect.

πŸ› οΈ Troubleshooting on Windows If the command pipManagement is not recognized after installation, ensure that the Python Scripts folder is in your system PATH. Alternatively, you can always launch the tool manually via Python:

python -m pyphyschemtools.utils.pipManagement