Installation Guide

This page explains how to install DeWorks in a clean and reproducible environment. DeWorks is intended to be used inside a dedicated Conda environment that provides full support for its scientific and workflow-related dependencies.

Python Requirements

DeWorks supports:

• Python ≥ 3.10 (minimum required)

• Python 3.11 (recommended for development)

1. Create and Activate the Conda Environment

MacOS / Linux

Open a terminal and run:

conda create -n DeWorks_env python=3.11
conda activate DeWorks_env
bash DeWorks_env.sh

The script installs:

• JupyterLab (via conda-forge)

• atomate2

• mp_api

• jobflow_remote

• datetime_truncate

• DeWorks itself (editable mode)

Windows

1. Press the Windows key and search for Terminal.

2. Right-click the Terminal icon and choose “Open as administrator”.

3. In the administrator PowerShell session, run:

conda create -n DeWorks_env python=3.11
conda activate DeWorks_env
& DeWorks_env.ps1

Important: Do not run the installation command inside a VS Code terminal.

2. Editable Installation

Both setup scripts conclude with:

pip install -e .

This installs DeWorks in editable mode, meaning any changes in the codebase are immediately reflected in the working environment. This is recommended for development and extension of DeWorks.

3. Verifying the Installation

After activation, confirm DeWorks is available:

python -c "import DeWorks; print(DeWorks.__version__)"

If you see the version number without errors, the installation was successful.