LICENSE
MANIFEST.in
README.md
parse_SnB
parse_single_SnB
pyproject.toml
setup.py
data/CdTe_Bulk_Supercell_POSCAR
data/CdTe_Int_Cd_2_-60%_Distortion_NN_10_POSCAR
data/CdTe_Int_Cd_2_-60%_Distortion_Rattled_POSCAR
data/CdTe_Int_Cd_2_-60%_Distortion_Unrattled_POSCAR
data/CdTe_Int_Cd_2_POSCAR
data/CdTe_V_Cd_-1_vgam_POSCAR
data/CdTe_V_Cd_-50%_Distortion_Rattled_POSCAR
data/CdTe_V_Cd_-50%_Distortion_Unrattled_POSCAR
data/CdTe_V_Cd_-50%_Distortion_stdev0.1_Rattled_POSCAR
data/CdTe_V_Cd_-50%_Distortion_stdev0pt1_Rattled_POSCAR
data/CdTe_V_Cd_-50%_Kwarged_POSCAR
data/CdTe_V_Cd_POSCAR
data/CdTe_defects_dict.pickle
data/CdTe_sub_1_In_on_Cd_1.txt
data/CdTe_vac_1_Cd_0_stdev_0.05.txt
data/CdTe_vac_1_Cd_0_stdev_0.15.txt
data/CdTe_vac_1_Cd_0_stdev_0.25.txt
data/CdTe_vac_1_Cd_0_stdev_0.25_no_unperturbed.txt
data/distortion_metadata.json
data/fake_V_Cd_-2_from_other_charge_states.txt
data/rTiO2_vac_2_O_0_nupdown_0.txt
data/rTiO2_vac_2_O_0_nupdown_2.txt
data/vac_1_Cd_-2.txt
data/example_results/vac_1_Cd_-1/vac_1_Cd_-1.txt
data/example_results/vac_1_Cd_-1/vac_1_Cd_-1_additional_distortions.txt
data/example_results/vac_1_Cd_-1/Bond_Distortion_-10.0%/CONTCAR
data/example_results/vac_1_Cd_-1/Bond_Distortion_-20.0%/CONTCAR
data/example_results/vac_1_Cd_-1/Bond_Distortion_-30.0%/CONTCAR
data/example_results/vac_1_Cd_-1/Bond_Distortion_-40.0%/CONTCAR
data/example_results/vac_1_Cd_-1/Bond_Distortion_-50.0%/CONTCAR
data/example_results/vac_1_Cd_-1/Bond_Distortion_-60.0%/CONTCAR
data/example_results/vac_1_Cd_-1/Bond_Distortion_0.0%/CONTCAR
data/example_results/vac_1_Cd_-1/Bond_Distortion_10.0%/CONTCAR
data/example_results/vac_1_Cd_-1/Bond_Distortion_20.0%/CONTCAR
data/example_results/vac_1_Cd_-1/Bond_Distortion_30.0%/CONTCAR
data/example_results/vac_1_Cd_-1/Bond_Distortion_40.0%/CONTCAR
data/example_results/vac_1_Cd_-1/Bond_Distortion_50.0%/CONTCAR
data/example_results/vac_1_Cd_-1/Bond_Distortion_60.0%/CONTCAR
data/example_results/vac_1_Cd_-1/Unperturbed/CONTCAR
data/example_results/vac_1_Cd_-2/vac_1_Cd_-2.txt
data/example_results/vac_1_Cd_-2/vac_1_Cd_-2_additional_distortions.txt
data/example_results/vac_1_Cd_-2/Rattled/CONTCAR
data/example_results/vac_1_Cd_-2/Unperturbed/CONTCAR
data/example_results/vac_1_Cd_0/vac_1_Cd_0.txt
data/example_results/vac_1_Cd_0/vac_1_Cd_0_additional_distortions.txt
data/example_results/vac_1_Cd_0/Bond_Distortion_-10.0%/CONTCAR
data/example_results/vac_1_Cd_0/Bond_Distortion_-20.0%/CONTCAR
data/example_results/vac_1_Cd_0/Bond_Distortion_-30.0%/CONTCAR
data/example_results/vac_1_Cd_0/Bond_Distortion_-40.0%/CONTCAR
data/example_results/vac_1_Cd_0/Bond_Distortion_-50.0%/CONTCAR
data/example_results/vac_1_Cd_0/Bond_Distortion_-60.0%/CONTCAR
data/example_results/vac_1_Cd_0/Bond_Distortion_0.0%/CONTCAR
data/example_results/vac_1_Cd_0/Bond_Distortion_10.0%/CONTCAR
data/example_results/vac_1_Cd_0/Bond_Distortion_20.0%/CONTCAR
data/example_results/vac_1_Cd_0/Bond_Distortion_30.0%/CONTCAR
data/example_results/vac_1_Cd_0/Bond_Distortion_40.0%/CONTCAR
data/example_results/vac_1_Cd_0/Bond_Distortion_50.0%/CONTCAR
data/example_results/vac_1_Cd_0/Bond_Distortion_60.0%/CONTCAR
data/example_results/vac_1_Cd_0/Unperturbed/CONTCAR
data/example_results/vac_1_Ti_0/Bond_Distortion_-40.0%/CONTCAR
data/example_results/vac_1_Ti_0/Bond_Distortion_-40.0%/OUTCAR
data/example_results/vac_1_Ti_0/Unperturbed/CONTCAR
data/example_results/vac_1_Ti_0/Unperturbed/OUTCAR
data/vac_1_Cd_0/fake_vac_1_Cd_0.txt
data/vac_1_Cd_0/vac_1_Cd_0.txt
data/vac_1_Cd_0/.ipynb_checkpoints/vac_1_Cd_0-checkpoint.txt
data/vac_1_Cd_0/Bond_Distortion_-10.0%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-10.0%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-12.5%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-12.5%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-15.0%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-15.0%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-17.5%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-17.5%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-2.5%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-2.5%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-20.0%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-20.0%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-22.5%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-22.5%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-25.0%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-25.0%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-27.5%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-27.5%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-30.0%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-30.0%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-32.5%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-32.5%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-35.0%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-35.0%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-37.5%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-37.5%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-40.0%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-40.0%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-42.5%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-42.5%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-45.0%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-45.0%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-47.5%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-47.5%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-5.0%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-5.0%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-50.0%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-50.0%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-52.5%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-52.5%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-55.0%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-55.0%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-57.5%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-57.5%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-60.0%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-60.0%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_-7.5%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_-7.5%/POSCAR
data/vac_1_Cd_0/Bond_Distortion_0.0%/CONTCAR
data/vac_1_Cd_0/Bond_Distortion_0.0%/POSCAR
data/vac_1_Cd_0/Unperturbed/CONTCAR
data/vac_1_Cd_0/Unperturbed/POSCAR
data/vac_1_Ti_0/Bond_Distortion_-40.0%/CONTCAR
data/vac_1_Ti_0/Bond_Distortion_-40.0%/OUTCAR
data/vac_1_Ti_0/Bond_Distortion_10.0%/CONTCAR
data/vac_1_Ti_0/Unperturbed/CONTCAR
data/vac_1_Ti_0/Unperturbed/OUTCAR
shakenbreak/__init__.py
shakenbreak/analysis.py
shakenbreak/default_POTCARs.yaml
shakenbreak/distortions.py
shakenbreak/energy_lowering_distortions.py
shakenbreak/incar.yaml
shakenbreak/input.py
shakenbreak/io.py
shakenbreak/plotting.py
shakenbreak/rsync_VASP_excluded_files.txt
shakenbreak/shakenbreak.mplstyle
shakenbreak.egg-info/PKG-INFO
shakenbreak.egg-info/SOURCES.txt
shakenbreak.egg-info/dependency_links.txt
shakenbreak.egg-info/requires.txt
shakenbreak.egg-info/top_level.txt
shakenbreak/../data/CdTe_Bulk_Supercell_POSCAR
shakenbreak/../data/CdTe_Int_Cd_2_-60%_Distortion_NN_10_POSCAR
shakenbreak/../data/CdTe_Int_Cd_2_-60%_Distortion_Rattled_POSCAR
shakenbreak/../data/CdTe_Int_Cd_2_-60%_Distortion_Unrattled_POSCAR
shakenbreak/../data/CdTe_Int_Cd_2_POSCAR
shakenbreak/../data/CdTe_V_Cd_-1_vgam_POSCAR
shakenbreak/../data/CdTe_V_Cd_-50%_Distortion_Rattled_POSCAR
shakenbreak/../data/CdTe_V_Cd_-50%_Distortion_Unrattled_POSCAR
shakenbreak/../data/CdTe_V_Cd_-50%_Distortion_stdev0.1_Rattled_POSCAR
shakenbreak/../data/CdTe_V_Cd_-50%_Distortion_stdev0pt1_Rattled_POSCAR
shakenbreak/../data/CdTe_V_Cd_-50%_Kwarged_POSCAR
shakenbreak/../data/CdTe_V_Cd_POSCAR
shakenbreak/../data/CdTe_defects_dict.pickle
shakenbreak/../data/CdTe_sub_1_In_on_Cd_1.txt
shakenbreak/../data/CdTe_vac_1_Cd_0_stdev_0.05.txt
shakenbreak/../data/CdTe_vac_1_Cd_0_stdev_0.15.txt
shakenbreak/../data/CdTe_vac_1_Cd_0_stdev_0.25.txt
shakenbreak/../data/CdTe_vac_1_Cd_0_stdev_0.25_no_unperturbed.txt
shakenbreak/../data/distortion_metadata.json
shakenbreak/../data/fake_V_Cd_-2_from_other_charge_states.txt
shakenbreak/../data/rTiO2_vac_2_O_0_nupdown_0.txt
shakenbreak/../data/rTiO2_vac_2_O_0_nupdown_2.txt
shakenbreak/../data/vac_1_Cd_-2.txt
shakenbreak/../data/example_results/vac_1_Cd_-1/vac_1_Cd_-1.txt
shakenbreak/../data/example_results/vac_1_Cd_-1/vac_1_Cd_-1_additional_distortions.txt
shakenbreak/../data/example_results/vac_1_Cd_-1/Bond_Distortion_-10.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-1/Bond_Distortion_-20.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-1/Bond_Distortion_-30.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-1/Bond_Distortion_-40.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-1/Bond_Distortion_-50.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-1/Bond_Distortion_-60.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-1/Bond_Distortion_0.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-1/Bond_Distortion_10.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-1/Bond_Distortion_20.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-1/Bond_Distortion_30.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-1/Bond_Distortion_40.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-1/Bond_Distortion_50.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-1/Bond_Distortion_60.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-1/Unperturbed/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-2/vac_1_Cd_-2.txt
shakenbreak/../data/example_results/vac_1_Cd_-2/vac_1_Cd_-2_additional_distortions.txt
shakenbreak/../data/example_results/vac_1_Cd_-2/Rattled/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_-2/Unperturbed/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/vac_1_Cd_0.txt
shakenbreak/../data/example_results/vac_1_Cd_0/vac_1_Cd_0_additional_distortions.txt
shakenbreak/../data/example_results/vac_1_Cd_0/Bond_Distortion_-10.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/Bond_Distortion_-20.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/Bond_Distortion_-30.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/Bond_Distortion_-40.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/Bond_Distortion_-50.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/Bond_Distortion_-60.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/Bond_Distortion_0.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/Bond_Distortion_10.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/Bond_Distortion_20.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/Bond_Distortion_30.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/Bond_Distortion_40.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/Bond_Distortion_50.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/Bond_Distortion_60.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Cd_0/Unperturbed/CONTCAR
shakenbreak/../data/example_results/vac_1_Ti_0/Bond_Distortion_-40.0%/CONTCAR
shakenbreak/../data/example_results/vac_1_Ti_0/Bond_Distortion_-40.0%/OUTCAR
shakenbreak/../data/example_results/vac_1_Ti_0/Unperturbed/CONTCAR
shakenbreak/../data/example_results/vac_1_Ti_0/Unperturbed/OUTCAR
shakenbreak/../data/vac_1_Cd_0/fake_vac_1_Cd_0.txt
shakenbreak/../data/vac_1_Cd_0/vac_1_Cd_0.txt
shakenbreak/../data/vac_1_Cd_0/.ipynb_checkpoints/vac_1_Cd_0-checkpoint.txt
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-10.0%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-10.0%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-12.5%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-12.5%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-15.0%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-15.0%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-17.5%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-17.5%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-2.5%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-2.5%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-20.0%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-20.0%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-22.5%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-22.5%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-25.0%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-25.0%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-27.5%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-27.5%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-30.0%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-30.0%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-32.5%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-32.5%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-35.0%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-35.0%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-37.5%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-37.5%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-40.0%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-40.0%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-42.5%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-42.5%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-45.0%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-45.0%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-47.5%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-47.5%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-5.0%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-5.0%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-50.0%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-50.0%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-52.5%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-52.5%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-55.0%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-55.0%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-57.5%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-57.5%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-60.0%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-60.0%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-7.5%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_-7.5%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_0.0%/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Bond_Distortion_0.0%/POSCAR
shakenbreak/../data/vac_1_Cd_0/Unperturbed/CONTCAR
shakenbreak/../data/vac_1_Cd_0/Unperturbed/POSCAR
shakenbreak/../data/vac_1_Ti_0/Bond_Distortion_-40.0%/CONTCAR
shakenbreak/../data/vac_1_Ti_0/Bond_Distortion_-40.0%/OUTCAR
shakenbreak/../data/vac_1_Ti_0/Bond_Distortion_10.0%/CONTCAR
shakenbreak/../data/vac_1_Ti_0/Unperturbed/CONTCAR
shakenbreak/../data/vac_1_Ti_0/Unperturbed/OUTCAR
shakenbreak/__pycache__/__init__.cpython-38.pyc
shakenbreak/__pycache__/analyse_defects.cpython-38.pyc
shakenbreak/__pycache__/analysis.cpython-38.pyc
shakenbreak/__pycache__/distortions.cpython-38.pyc
shakenbreak/__pycache__/energy_lowering_distortions.cpython-38.pyc
shakenbreak/__pycache__/input.cpython-38.pyc
shakenbreak/__pycache__/io.cpython-38.pyc
shakenbreak/__pycache__/plotting.cpython-38.pyc
tests/__init__.py
tests/test_analysis.py
tests/test_distortions.py
tests/test_energy_lowering_distortions.py
tests/test_input.py
tests/test_local.py
tests/test_plotting.py
tests/test_pop.py
tests/test_shakenbreak.py