{"repo":"chenggroup/ai2-kit","free":true,"listed":false,"github":"https://github.com/chenggroup/ai2-kit","clone":"git clone https://github.com/chenggroup/ai2-kit.git","description":"A command line and python toolkit featured artificial intelligence × ab initio for complex chemistry systems research.","language":"Python","stars":97,"topics":["chemistry","cp2k","deepmd","hpc","lammps","slurm","workflow","mdanalysis","vasp","lasp"],"license":"MIT","category":"workflow-automation","readme_excerpt":"ai2-kit (pronounced as \"AI Squared Kit\") is a command line and python toolkit featured a rtificial i ntelligence × a b i nitio for complex chemistry systems research. [!NOTE] Our ai2-kit paper has been submitted as a preprint: arXiv:2607.00613. The paper-related examples are available under example/supplement. Feature Highlights Collection of tools to facilitate the development of automated workflows for computational chemistry research. Use with oh-my-batch to build your own workflow with shell script. Provide reusable skills under ./skills for building code related to ai2-kit . build-tesla: a skill for building TESLA workflows from existing examples. Environment Requirements ai2-kit is developed and tested on Linux systems, and it should work on macOS as well. For Windows, most of the ai2-kit features are expected to work. However, some third-party libraries (such as dscribe ) may not function properly on Windows. In such cases, it is recommended to use ai2-kit through Windows Subsystem for Linux (WSL). If you are using the latest version of Python, some third-party libraries may not yet provide pre-built binary releases, which can cause pip install to fail. It is therefore suggested to use ai2-kit with Python 3.10–3.12. We strongly recommend creating a dedicated Conda environment to avoid unexpected issues caused by incompatible package versions. Installation You can use the following command to install ai2-kit : If you want to run ai2-kit from source, you can run the foll","default_branch":null,"files":null,"tree":[],"storefront":"/r/chenggroup","claimed":false,"request_supported":{"post":"https://gitbuyer.com/r/chenggroup/ai2-kit/request-supported","requests":0},"note":"indexed from public GitHub; nothing is for sale on this page. Clone it from GitHub. Paid listings live at /search."}