It has functions to take data from output file:
✅ SCF converged atomic coordination
✅ Forces
✅ Energies
✅ Eigenvector of vibrational mode
✅ Prepare training data for ML-IP using cartesian coordinate, force, and eigenvector of vibrational mode (FHI-aims)
✅ Prepare training data for ML-IP from taking SCF converged cycles in optimisation process (FHI-aims)
☉ Upcoming function:
1. Take top n many local minima of KLMC output (top_structure) to make FHI-aims calculation directories (geometry.in, control.in, submit.sh)
2. preparing vibration calculation, and submit the job (SGE)
✅ May 2023: geometry, forces, energy, eigenvector of vibration mode (and training data), training data using SCF converged cycles.