A toolkit featured artificial intelligence × ab initio for computational chemistry research.
Please be advised that ai2-kit is still under heavy development and you should expect things to change often. We encourage people to play and explore with ai2-kit, and stay tuned with us for more features to come.
- Collection of tools to facilitate the development of automated workflows for computational chemistry research.
- Utilities to execute and manage jobs in local or remote HPC job scheduler.
- Utilities to simplified automated workflows development with reusable components.
You can use the following command to install ai2-kit:
# for users who just use most common features
pip install ai2-kit
# for users who want to use all features
pip install ai2-kit[all]If you want to run ai2-kit from source, you can run the following commands in the project folder:
pip install poetry
# If you meet ConnectionError:
# poetry config installer.max-workers 4
poetry install
./ai2-kit --helpNote that instead of running global ai2-kit command, you should run ./ai2-kit to run the command from source on Linux/MacOS or .\ai2-kit.ps1 on Windows.
- ai2-cat: A toolkit for dynamic catalysis researching.
- Tips: useful tips for using
ai2-kit - Batch Toolkit: a toolkit to generate batch scripts from files or directories
- ASE Toolkit: commands to process trajectory files with ASE
- dpdata Toolkit: commands to process system data with dpdata
- HPC Executor Introduction (zh): a simple HPC executor for job submission and management
- Checkpoint Mechanism
This project is inspired by and built upon the following projects: