The active learning steps are listed below:
- Crack simulation: K test (LAMMPS)
- GAP evaluation (QUIP) + Crack tip extraction (PYTHON)
- DFT calculation (Quantum Espresso)
- GAP training (QUIP) -> 0.K test
The other folders are:
- GAP_model: current GAP that is used for current atomistic simulation
- DATA: data produced in each iteration
Prerequisites are needed:
- Python module ovito/matplotlib are needed.
- The path for LAMMPS/QE executable needs to be customised by the user in slurm submit file.
- The path for QUIP need to be defined in 1.GAP_evaluation/100_011/local_variances.sh , 1.GAP_evaluation/110_001/local_variances.sh and 3.NEWGAP_training/submit. -