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:
- scf.py - Basic SCF calculation example
- relax.py - Atomic position relaxation calculation
- cellrelax.py - Cell parameter relaxation calculation
- bandstructure.py - Band structure calculation
- dos.py - Density of states calculation
- md.py - Molecular dynamics simulation
- constraintmd.py - Constrained molecular dynamics simulation
- metadynamics.py - Metadynamics simulation
- 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