OpenTof

A Python library for end-to-end processing of Time-of-Flight Mass Spectrometry (ToF-MS) data from Tofwerk instruments (.h5 files).

Installation

Install OpenTof and all its dependencies directly via pip:

pip install opentof

Installation (Local / Current Developers)

If you previously used the old script setup, your environment is still completely valid. However, this procedure installs opentof as an editable local package. This allows you to edit the source code and see your changes instantly without rebuilding anything.

Step 0: Clone the Repository

git clone https://github.com/aerodyneresearch/opentof.git 
cd opentof

Step 1: Create and Activate your environment

Open PowerShell in your repository root directory and run:

python -m venv .venv

and

.\.venv\Scripts\activate

Step 2: Clean up old installation (Existing Developers Only)

If your environment has old package metadata floating around, clean it out first:

pip uninstall opentof

Step 3: Install in Editable Dev Mode

From the repository root directory (where pyproject.toml lives), run:

pip install -e .

(Note: The -e flag stands for "editable". The . tells pip to look at the current directory's pyproject.toml. Pip will verify all dependencies and link your environment directly to your live opentof/ folder).