Installation Guide

Prerequisites 

SpectroChemPy requires Python 3.11 or higher (tested up to 3.14). Python is a widely-adopted scientific programming language, particularly suited for data analysis and scientific computing.

Choosing an Installation Method 

The best installation method depends on your workflow and experience level:

Situation	Recommended method
New to Python	`uv` — simple, fast, single-command setup
Existing conda environment	`mamba` / `conda` (Miniforge) — integrates with existing environments
Scientific workflow (Jupyter, Spyder)	`mamba` / `conda` (Miniforge) — full scientific distribution
HPC / CI / containers	`uv` — fast, reproducible, minimal footprint
Installing from source / contributing	`uv` — matches the project’s own development tooling
Any environment / maximum compatibility	`pip` — universal fallback

Note

uv is a modern, fast Python package and project manager. It is the recommended choice for most users. The SpectroChemPy development team uses uv daily.

conda / mamba (via Miniforge) is the recommended choice if you already rely on conda-based scientific environments.

pip works everywhere and is documented as a universal fallback.

Installing Python 

`uv` (Recommended)

uv manages Python installations automatically. Install uv, then let it download and manage the required Python version:

# Install uv (macOS/Linux)
curl -LsSf https://astral.sh/uv/install.sh | sh

# Install uv (Windows)
# powershell -c "irm https://astral.sh/uv/install.ps1 | iex"

# Install Python
uv python install 3.13

See uv’s installation guide for alternatives (pipx, brew, winget, etc.).

`Miniforge` (conda / mamba)

Miniforge provides Python along with the conda and mamba package managers:

Download Miniforge
Run the installer for your platform
Verify the installation:

conda --version  # or mamba --version

For users who prefer a full distribution:

Anaconda - Full scientific distribution (~3GB)
Miniconda - Minimal distribution (~400MB)

System package manager 

If you prefer a standalone Python installation, use your platform’s method:

Using Homebrew:

/bin/bash -c "$(curl -fsSL https://raw.githubusercontent.com/Homebrew/install/HEAD/install.sh)"
brew install python
python3 --version

Using Official Installer:

Download from Python.org (macOS)
Run the installer
Verify with python3 --version

Using Official Installer:

Download from Python.org (Windows)
Run installer (check “Add Python to PATH”)
Verify with python --version

Using Microsoft Store:

Search for “Python” in Microsoft Store
Install the latest version
Verify in Command Prompt

Most distributions include Python. To install a specific version:

Ubuntu/Debian:

sudo apt update
sudo apt install python3.13

Fedora:

sudo dnf install python3.13

Installing SpectroChemPy 

Create Environment 

First, create and activate a dedicated environment:

uv venv scpy --python 3.13
source scpy/bin/activate  # On Windows: scpy\Scripts\activate

mamba create -n scpy python=3.13
mamba activate scpy

python -m venv scpy
source scpy/bin/activate  # On Windows: scpy\Scripts\activate

Install Package 

uv pip install spectrochempy

mamba install -c spectrocat spectrochempy

conda install -c spectrocat spectrochempy

python -m pip install spectrochempy

Additional Resources 

For more detailed instructions and alternative installation methods:

Installation Guide for Windows - Windows installation
Installation Guide for Mac OSX and Linux - macOS/Linux installation
Install in Google Colaboratory (Colab) - Using Google Colab
Optional Dependencies - Additional components
Installation from Sources - Installing from sources