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Project description
ai2-kit
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.
Feature Highlights
- 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.
Installation
You can use the following command to install ai2-kit
:
pip install ai2-kit
ai2-kit --help
If you want to run ai2-kit
from source, you can run the following commands in the project folder:
pip install poetry
poetry install
./ai2-kit --help
Note 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.
Manuals
Featuring Tools
- ai2-cat: A toolkit for dynamic catalysis researching.
Workflows
Domain Specific Tools
General Tools
- 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
Notebooks
Miscellaneous
- HPC Executor Introduction (zh): a simple HPC executor for job submission and management
- Checkpoint Mechanism
Acknowledgement
This project is inspired by and built upon the following projects:
Project details
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