.gitignore
.readthedocs.yaml
CITATION.cff
LICENSE
README.md
pyproject.toml
docs/GaN_findTDE_example.ipynb
docs/Makefile
docs/Tutorials.rst
docs/conf.py
docs/dev_todo.md
docs/index.rst
docs/make.bat
docs/requirements.txt
examples/GaN_findTDE_example.ipynb
examples/AlN_VASP/AlN_TDE_example.md
examples/GaN_LAMMPS/GaN_LAMMPS_TDE_example.md
examples/GaN_LAMMPS/gan_lmp_errs_run_info_ALL.txt
examples/GaN_LAMMPS/gan_lmp_pseudo_keys_ALL.csv
examples/GaN_LAMMPS/latt_dirs_to_calc.csv
examples/GaN_LAMMPS/sph_directions_ext_set1.csv
examples/GaN_LAMMPS/sph_directions_ext_set2.csv
examples/GaN_LAMMPS/sph_directions_ext_set3.csv
examples/GaN_LAMMPS/tde_lineplot.png
examples/GaN_LAMMPS/176S_ga34_lmp/176S_ga34_data.csv
examples/GaN_LAMMPS/176S_ga34_lmp/176S_ga34_out.txt
examples/GaN_LAMMPS/176S_ga34_lmp/KE_calcs_list.txt
examples/GaN_LAMMPS/176S_ga34_lmp/10eV/AlGaN.sw
examples/GaN_LAMMPS/176S_ga34_lmp/10eV/POSCAR
examples/GaN_LAMMPS/176S_ga34_lmp/10eV/dump.final
examples/GaN_LAMMPS/176S_ga34_lmp/10eV/input.tde
examples/GaN_LAMMPS/176S_ga34_lmp/10eV/log.lammps
examples/GaN_LAMMPS/176S_ga34_lmp/10eV/read_data.lmp
examples/GaN_LAMMPS/176S_ga34_lmp/10eV/slurm-6231657.out
examples/GaN_LAMMPS/176S_ga34_lmp/18eV/AlGaN.sw
examples/GaN_LAMMPS/176S_ga34_lmp/18eV/POSCAR
examples/GaN_LAMMPS/176S_ga34_lmp/18eV/dump.final
examples/GaN_LAMMPS/176S_ga34_lmp/18eV/input.tde
examples/GaN_LAMMPS/176S_ga34_lmp/18eV/log.lammps
examples/GaN_LAMMPS/176S_ga34_lmp/18eV/read_data.lmp
examples/GaN_LAMMPS/176S_ga34_lmp/18eV/slurm-6231924.out
examples/GaN_LAMMPS/176S_ga34_lmp/26eV/AlGaN.sw
examples/GaN_LAMMPS/176S_ga34_lmp/26eV/POSCAR
examples/GaN_LAMMPS/176S_ga34_lmp/26eV/dump.final
examples/GaN_LAMMPS/176S_ga34_lmp/26eV/input.tde
examples/GaN_LAMMPS/176S_ga34_lmp/26eV/log.lammps
examples/GaN_LAMMPS/176S_ga34_lmp/26eV/read_data.lmp
examples/GaN_LAMMPS/176S_ga34_lmp/26eV/slurm-6232421.out
examples/GaN_LAMMPS/176S_ga34_lmp/30eV/AlGaN.sw
examples/GaN_LAMMPS/176S_ga34_lmp/30eV/POSCAR
examples/GaN_LAMMPS/176S_ga34_lmp/30eV/dump.final
examples/GaN_LAMMPS/176S_ga34_lmp/30eV/input.tde
examples/GaN_LAMMPS/176S_ga34_lmp/30eV/log.lammps
examples/GaN_LAMMPS/176S_ga34_lmp/30eV/read_data.lmp
examples/GaN_LAMMPS/176S_ga34_lmp/30eV/slurm-6233480.out
examples/GaN_LAMMPS/176S_ga34_lmp/32eV/AlGaN.sw
examples/GaN_LAMMPS/176S_ga34_lmp/32eV/POSCAR
examples/GaN_LAMMPS/176S_ga34_lmp/32eV/dump.final
examples/GaN_LAMMPS/176S_ga34_lmp/32eV/input.tde
examples/GaN_LAMMPS/176S_ga34_lmp/32eV/log.lammps
examples/GaN_LAMMPS/176S_ga34_lmp/32eV/read_data.lmp
examples/GaN_LAMMPS/176S_ga34_lmp/32eV/slurm-6233955.out
examples/GaN_LAMMPS/176S_ga34_lmp/33eV/AlGaN.sw
examples/GaN_LAMMPS/176S_ga34_lmp/33eV/POSCAR
examples/GaN_LAMMPS/176S_ga34_lmp/33eV/dump.final
examples/GaN_LAMMPS/176S_ga34_lmp/33eV/input.tde
examples/GaN_LAMMPS/176S_ga34_lmp/33eV/log.lammps
examples/GaN_LAMMPS/176S_ga34_lmp/33eV/read_data.lmp
examples/GaN_LAMMPS/176S_ga34_lmp/33eV/slurm-6234581.out
examples/GaN_LAMMPS/176S_ga34_lmp/34eV/AlGaN.sw
examples/GaN_LAMMPS/176S_ga34_lmp/34eV/POSCAR
examples/GaN_LAMMPS/176S_ga34_lmp/34eV/dump.final
examples/GaN_LAMMPS/176S_ga34_lmp/34eV/input.tde
examples/GaN_LAMMPS/176S_ga34_lmp/34eV/log.lammps
examples/GaN_LAMMPS/176S_ga34_lmp/34eV/read_data.lmp
examples/GaN_LAMMPS/176S_ga34_lmp/34eV/slurm-6233053.out
examples/GaN_LAMMPS/inp/AlGaN.sw
examples/GaN_LAMMPS/inp/AlN.tersoff
examples/GaN_LAMMPS/inp/GaN.sw
examples/GaN_LAMMPS/inp/GaN.tersoff
examples/GaN_LAMMPS/inp/INCAR_cgm
examples/GaN_LAMMPS/inp/INCAR_md
examples/GaN_LAMMPS/inp/KPOINTS
examples/GaN_LAMMPS/inp/POSCAR
examples/GaN_LAMMPS/inp/input.tde
examples/GaN_LAMMPS/inp/read_data_perfect.lmp
examples/GaN_LAMMPS/perfect/OUTCAR
examples/GaN_VASP/GaN_TDE_example.md
examples/GaN_VASP/all_tde_data.csv
examples/GaN_VASP/all_tde_data_ALL.csv
examples/GaN_VASP/find_tde_lineplot_ALL.png
examples/GaN_VASP/gan_ga_tde_ALL.png
examples/GaN_VASP/gan_vasp_pseudo_keys_ALL.csv
examples/GaN_VASP/latt_dirs_to_calc.csv
examples/GaN_VASP/latt_dirs_to_calc_ALL.csv
examples/GaN_VASP/sph_directions.csv
examples/GaN_VASP/tde_lineplot.png
examples/GaN_VASP/tde_scatter.png
examples/GaN_VASP/1L_ga34/1L_ga34_data.csv
examples/GaN_VASP/1L_ga34/1L_ga34_out.txt
examples/GaN_VASP/1L_ga34/KE_calcs_list.txt
examples/GaN_VASP/1L_ga34/25eV/INCAR
examples/GaN_VASP/1L_ga34/25eV/KPOINTS
examples/GaN_VASP/1L_ga34/25eV/OUTCAR
examples/GaN_VASP/1L_ga34/25eV/POSCAR
examples/GaN_VASP/1L_ga34/25eV/cgm/INCAR
examples/GaN_VASP/1L_ga34/25eV/cgm/KPOINTS
examples/GaN_VASP/1L_ga34/25eV/cgm/OUTCAR
examples/GaN_VASP/1L_ga34/25eV/cgm/POSCAR
examples/GaN_VASP/1L_ga34/33eV/INCAR
examples/GaN_VASP/1L_ga34/33eV/KPOINTS
examples/GaN_VASP/1L_ga34/33eV/OUTCAR
examples/GaN_VASP/1L_ga34/33eV/POSCAR
examples/GaN_VASP/1L_ga34/33eV/cgm/INCAR
examples/GaN_VASP/1L_ga34/33eV/cgm/KPOINTS
examples/GaN_VASP/1L_ga34/33eV/cgm/OUTCAR
examples/GaN_VASP/1L_ga34/33eV/cgm/POSCAR
examples/GaN_VASP/1L_ga34/34eV/INCAR
examples/GaN_VASP/1L_ga34/34eV/KPOINTS
examples/GaN_VASP/1L_ga34/34eV/OUTCAR
examples/GaN_VASP/1L_ga34/34eV/POSCAR
examples/GaN_VASP/1L_ga34/34eV/cgm/INCAR
examples/GaN_VASP/1L_ga34/34eV/cgm/KPOINTS
examples/GaN_VASP/1L_ga34/34eV/cgm/OUTCAR
examples/GaN_VASP/1L_ga34/34eV/cgm/POSCAR
examples/GaN_VASP/1L_ga34/35eV/INCAR
examples/GaN_VASP/1L_ga34/35eV/KPOINTS
examples/GaN_VASP/1L_ga34/35eV/OUTCAR
examples/GaN_VASP/1L_ga34/35eV/POSCAR
examples/GaN_VASP/1L_ga34/35eV/cgm/INCAR
examples/GaN_VASP/1L_ga34/35eV/cgm/KPOINTS
examples/GaN_VASP/1L_ga34/35eV/cgm/OUTCAR
examples/GaN_VASP/1L_ga34/35eV/cgm/POSCAR
examples/GaN_VASP/1L_ga34/37eV/INCAR
examples/GaN_VASP/1L_ga34/37eV/KPOINTS
examples/GaN_VASP/1L_ga34/37eV/OUTCAR
examples/GaN_VASP/1L_ga34/37eV/POSCAR
examples/GaN_VASP/1L_ga34/37eV/cgm/INCAR
examples/GaN_VASP/1L_ga34/37eV/cgm/KPOINTS
examples/GaN_VASP/1L_ga34/37eV/cgm/OUTCAR
examples/GaN_VASP/1L_ga34/37eV/cgm/POSCAR
examples/GaN_VASP/1L_ga34/41eV/INCAR
examples/GaN_VASP/1L_ga34/41eV/KPOINTS
examples/GaN_VASP/1L_ga34/41eV/OUTCAR
examples/GaN_VASP/1L_ga34/41eV/POSCAR
examples/GaN_VASP/1L_ga34/41eV/cgm/INCAR
examples/GaN_VASP/1L_ga34/41eV/cgm/KPOINTS
examples/GaN_VASP/1L_ga34/41eV/cgm/OUTCAR
examples/GaN_VASP/1L_ga34/41eV/cgm/POSCAR
examples/GaN_VASP/inp/INCAR_cgm
examples/GaN_VASP/inp/INCAR_md
examples/GaN_VASP/inp/KPOINTS
examples/GaN_VASP/inp/POSCAR
examples/GaN_VASP/perfect/OUTCAR
findtde/__init__.py
findtde/defect_analysis.py
findtde/find_tde
findtde/io.py
findtde/multi_tde.py
findtde/plotting.py
findtde/poscar2lmp.py
findtde/run_ftde.slurm
findtde/tde_analysis.py
findtde/utils.py
findtde/vasp_vel_write.py
findtde.egg-info/PKG-INFO
findtde.egg-info/SOURCES.txt
findtde.egg-info/dependency_links.txt
findtde.egg-info/entry_points.txt
findtde.egg-info/requires.txt
findtde.egg-info/top_level.txt
findtde/cli/__init__.py
findtde/cli/main.py
findtde/cli/main_functions.py