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Setting Up Your Environment & Installing Simmate

A virtual environment isolates your Python projects to prevent conflicts between different software versions. We'll use either uv or Anaconda to manage this.

1. Environment Creation

Choose your preferred tool to create an environment. You can name it anything (e.g., my_env), but use underscores instead of spaces.

uv venv my_env

conda create -n my_env -c conda-forge python=3.11

2. Environment Activation

Switch to your new environment:

source my_env/bin/activate  # On Windows use: my_env\Scripts\activate

conda activate my_env

If you activated your environment successfully, the start of your terminal line will change to show your environment name — for example, (my_env).

3. Simmate Installation

With your environment active, install the Simmate package:

uv pip install simmate

conda install -c conda-forge simmate

4. IDE Installation (Optional)

If you're new to coding, we recommend the Spyder IDE for writing Python code.

  1. Download and run the Standalone Installer from the Spyder website.
  2. In your my_env terminal, install the spyder-kernels package: 
    uv pip install spyder-kernels
  3. Once both are installed, you'll need to point Spyder to your my_env Python interpreter. We'll cover this in a later tutorial.

You can install Spyder directly into your environment: 

conda install -c conda-forge spyder