abacuslite is a lightweight plugin for ABACUS (Atomic-orbital Based Ab-initio Computation at UStc), implementing the ASE (Atomic Simulation Environment) calculator interface.

• Lightweight Design: Implemented as a plugin, no need to modify ASE core code
• Version Compatibility: No longer restricted to specific ASE versions, works with most ASE versions
• ASE Integration: Uses ASE as the running platform, making ABACUS a callable calculator within it
• Function Support: Currently only supports SCF (Self-Consistent Field) functionality, returning energy, forces, stress, etc.

Installation is very simple, just execute the following command in the project root directory:

pip install .

Please refer to the example scripts in the examples folder. Recommended learning path:

1. scf.py - Basic SCF calculation example
2. relax.py - Atomic position relaxation calculation
3. cellrelax.py - Cell parameter relaxation calculation
4. bandstructure.py - Band structure calculation
5. dos.py - Density of states calculation
6. md.py - Molecular dynamics simulation
7. constraintmd.py - Constrained molecular dynamics simulation
8. metadynamics.py - Metadynamics simulation
9. neb.py - Nudged Elastic Band (NEB) calculation

More usage examples will be provided in future versions.

• Yuyang Ji
• Zhenxiong Shen
• Yike Huang
• Zhaoqing Liu

Thanks to the ABACUS development team for their support and contributions.

[Fill in according to the actual project license]

If you have any questions or suggestions, please contact us through:

• GitHub: deepmodeling/abacus-develop