A collection of simple scripts I've put together for my physics postdoc research.
- fhiatoms.py - lists the number and type of atoms in an FHI-aims geometry file.
- fhizsort.py - sorts an FHI-aims geometry file by z-coordinate. Useful for surface calculations.
- fhigeometry.py - extracts the last geometry step from FHI-aims output file. It preserves any constraints used in the input geometry.
- fhiPES.py - create potential energy surface (PES) for adatom diffusion using multiple output files and a single geometry input.
- aimsChainVisualize.py - creates an animated gif of all the intermediate paths in an aimsChain NEB calculation.