findTDE Development (To-Do)

findTDE Development (To-Do)#

findTDE WIP#

  • add ability to perform single displacement simulation

  • add in VASP ML utility

  • change how lammps ff is copied -> don’t copy just put in inp or specify path elsewhere

  • add variable energy change between runs

  • add verbose/debug option

  • edit convergence such that kinetic energy is never negative

vasp_vel_write.py#

  • change name to just vel_write?

multi_tde.py#

  • problem appears in LAMMPS execution now on Roar Collab

  • move examples to an example doc

tde_analysis.py#

  • remove built in requirement for ga 34/etc., require input for specific things

  • 1 atom displacement at a time

  • examples with lines for GaN displacements to copy-paste for auto analysis

defect_analysis.py#

  • remove built in dphi dtheta for averaging TDEs

  • double check defect type checking

  • rework defect location analysis

cli.py#

  • build out functionalities for single, multiple TDE determinations