.coveragerc
CODEMETA.yaml
LICENSE.md
README.md
setup.py
.github/workflows/main.yml
tb3py/__init__.py
tb3py/main.py
tb3py/pred.py
tb3py/vac_auto_multi.py
tb3py.egg-info/PKG-INFO
tb3py.egg-info/SOURCES.txt
tb3py.egg-info/dependency_links.txt
tb3py.egg-info/requires.txt
tb3py.egg-info/top_level.txt
tb3py/Bandgaps/JVASP-1002_Si.json
tb3py/Bandgaps/JVASP-104_TiO2.json
tb3py/Bandgaps/JVASP-1130_LiF.json
tb3py/Bandgaps/JVASP-113_ZrO2.json
tb3py/Bandgaps/JVASP-1145_KCl.json
tb3py/Bandgaps/JVASP-116_MgO.json
tb3py/Bandgaps/JVASP-1174_GaAs.json
tb3py/Bandgaps/JVASP-1180_InN.json
tb3py/Bandgaps/JVASP-1183_InP.json
tb3py/Bandgaps/JVASP-1189_InSb.json
tb3py/Bandgaps/JVASP-1192_CdSe.json
tb3py/Bandgaps/JVASP-1198_ZnTe.json
tb3py/Bandgaps/JVASP-1201_CuCl.json
tb3py/Bandgaps/JVASP-1216_Cu2O.json
tb3py/Bandgaps/JVASP-1267_BaTe.json
tb3py/Bandgaps/JVASP-1294_BaSe.json
tb3py/Bandgaps/JVASP-1300_MgS.json
tb3py/Bandgaps/JVASP-1312_BP.json
tb3py/Bandgaps/JVASP-1315_BaS.json
tb3py/Bandgaps/JVASP-1327_AlP.json
tb3py/Bandgaps/JVASP-1393_GaP.json
tb3py/Bandgaps/JVASP-1405_CaO.json
tb3py/Bandgaps/JVASP-1408_AlSb.json
tb3py/Bandgaps/JVASP-1453_AlCuO2.json
tb3py/Bandgaps/JVASP-1702_ZnS.json
tb3py/Bandgaps/JVASP-17_BN.json
tb3py/Bandgaps/JVASP-1954_AgCl.json
tb3py/Bandgaps/JVASP-23_CdTe.json
tb3py/Bandgaps/JVASP-299_SnSe.json
tb3py/Bandgaps/JVASP-30_GaN.json
tb3py/Bandgaps/JVASP-32_Al2O3.json
tb3py/Bandgaps/JVASP-39_AlN.json
tb3py/Bandgaps/JVASP-54_MoS2.json
tb3py/Bandgaps/JVASP-57_MoSe2.json
tb3py/Bandgaps/JVASP-5_TiO2.json
tb3py/Bandgaps/JVASP-72_WS2.json
tb3py/Bandgaps/JVASP-75_WSe2.json
tb3py/Bandgaps/JVASP-7630_BAs.json
tb3py/Bandgaps/JVASP-7678_MgSe.json
tb3py/Bandgaps/JVASP-7762_MgTe.json
tb3py/Bandgaps/JVASP-7844_AlN.json
tb3py/Bandgaps/JVASP-7860_SnTe.json
tb3py/Bandgaps/JVASP-8003_CdS.json
tb3py/Bandgaps/JVASP-8082_SrTiO3.json
tb3py/Bandgaps/JVASP-8158_SiC.json
tb3py/Bandgaps/JVASP-8169_GaN.json
tb3py/Bandgaps/JVASP-8566_AgI.json
tb3py/Bandgaps/JVASP-8583_AgBr.json
tb3py/Bandgaps/JVASP-890_Ge.json
tb3py/Bandgaps/JVASP-9147_HfO2.json
tb3py/Bandgaps/JVASP-91_C.json
tb3py/Bandgaps/JVASP-95_CdS.json
tb3py/Bandgaps/JVASP-96_ZnSe.json
tb3py/Bandgaps/JVASP-97_InAs.json
tb3py/Bandgaps/gap_auto_multi.py
tb3py/Bandgaps/mono_vac2multi-Elements.json
tb3py/Surf/Al_1_0_0.json
tb3py/Surf/Al_1_1_0.json
tb3py/Surf/JVASP-1002_Si_1_0_0.json
tb3py/Surf/JVASP-1002_Si_1_1_0.json
tb3py/Surf/JVASP-1002_Si_1_1_1.json
tb3py/Surf/JVASP-1014_Ta_1_0_0.json
tb3py/Surf/JVASP-1014_Ta_1_1_0.json
tb3py/Surf/JVASP-1014_Ta_1_1_1.json
tb3py/Surf/JVASP-1020_Tc_1_1_1.json
tb3py/Surf/JVASP-1050_Y_1_1_1.json
tb3py/Surf/JVASP-14601_Sn_1_1_1.json
tb3py/Surf/JVASP-14603_As_1_1_1.json
tb3py/Surf/JVASP-14604_Ba_1_1_1.json
tb3py/Surf/JVASP-14606_Ag_1_0_0.json
tb3py/Surf/JVASP-14606_Ag_1_1_0.json
tb3py/Surf/JVASP-14606_Ag_1_1_1.json
tb3py/Surf/JVASP-14612_Zr_1_1_1.json
tb3py/Surf/JVASP-14622_Ga_1_1_1.json
tb3py/Surf/JVASP-14832_Cd_1_1_1.json
tb3py/Surf/JVASP-14837_V_1_0_0.json
tb3py/Surf/JVASP-14837_V_1_1_0.json
tb3py/Surf/JVASP-14837_V_1_1_1.json
tb3py/Surf/JVASP-21195_Mo_1_0_0.json
tb3py/Surf/JVASP-21195_Mo_1_1_0.json
tb3py/Surf/JVASP-21195_Mo_1_1_1.json
tb3py/Surf/JVASP-25104_Cl_1_1_1.json
tb3py/Surf/JVASP-25117_Li_1_1_1.json
tb3py/Surf/JVASP-25144_P_1_1_1.json
tb3py/Surf/JVASP-25180_Ca_1_1_1.json
tb3py/Surf/JVASP-25210_Te_1_1_1.json
tb3py/Surf/JVASP-25250_N_1_1_1.json
tb3py/Surf/JVASP-25273_Hg_1_1_1.json
tb3py/Surf/JVASP-25379_H_1_1_1.json
tb3py/Surf/JVASP-25388_Rb_1_1_1.json
tb3py/Surf/JVASP-25407_C_1_1_1.json
tb3py/Surf/JVASP-7804_Se_1_1_1.json
tb3py/Surf/JVASP-79561_W_1_0_0.json
tb3py/Surf/JVASP-79561_W_1_1_0.json
tb3py/Surf/JVASP-79561_W_1_1_1.json
tb3py/Surf/JVASP-816_Al_1_0_0.json
tb3py/Surf/JVASP-816_Al_1_1_0.json
tb3py/Surf/JVASP-816_Al_1_1_1.json
tb3py/Surf/JVASP-825_Au_1_0_0.json
tb3py/Surf/JVASP-825_Au_1_1_0.json
tb3py/Surf/JVASP-825_Au_1_1_1.json
tb3py/Surf/JVASP-867_Cu_1_0_0.json
tb3py/Surf/JVASP-867_Cu_1_1_0.json
tb3py/Surf/JVASP-867_Cu_1_1_1.json
tb3py/Surf/JVASP-890_Ge_1_1_1.json
tb3py/Surf/JVASP-901_Ir_1_0_0.json
tb3py/Surf/JVASP-901_Ir_1_1_0.json
tb3py/Surf/JVASP-901_Ir_1_1_1.json
tb3py/Surf/JVASP-910_La_0_0_1.json
tb3py/Surf/JVASP-910_La_1_0_0.json
tb3py/Surf/JVASP-910_La_1_0_1.json
tb3py/Surf/JVASP-910_La_1_1_0.json
tb3py/Surf/JVASP-910_La_1_1_1.json
tb3py/Surf/JVASP-919_Mg_1_1_1.json
tb3py/Surf/JVASP-934_Nb_1_0_0.json
tb3py/Surf/JVASP-934_Nb_1_1_0.json
tb3py/Surf/JVASP-934_Nb_1_1_1.json
tb3py/Surf/JVASP-943_Ni_1_0_0.json
tb3py/Surf/JVASP-943_Ni_1_1_0.json
tb3py/Surf/JVASP-943_Ni_1_1_1.json
tb3py/Surf/JVASP-949_O_1_1_1.json
tb3py/Surf/JVASP-963_Pd_1_0_0.json
tb3py/Surf/JVASP-963_Pd_1_1_0.json
tb3py/Surf/JVASP-963_Pd_1_1_1.json
tb3py/Surf/JVASP-972_Pt_1_0_0.json
tb3py/Surf/JVASP-972_Pt_1_1_0.json
tb3py/Surf/JVASP-972_Pt_1_1_1.json
tb3py/Surf/JVASP-984_Rh_1_0_0.json
tb3py/Surf/JVASP-984_Rh_1_1_0.json
tb3py/Surf/JVASP-984_Rh_1_1_1.json
tb3py/Surf/JVASP-993_Sb_1_1_1.json
tb3py/Surf/gpu-stats-dgx02-45309.out
tb3py/Surf/gpu-stats-dgx04-45304.out
tb3py/Surf/gpu-stats-dgx04-45306.out
tb3py/Surf/gpu-stats-dgx04-45307.out
tb3py/Surf/gpu-stats-dgx04-45376.out
tb3py/Surf/gpu-stats-dgx04-45414.out
tb3py/Surf/gpu-stats-dgx04-45466.out
tb3py/Surf/job.err
tb3py/Surf/job.out
tb3py/Surf/mono_surf2multi-Elements.json
tb3py/Surf/out
tb3py/Surf/surf
tb3py/Surf/surf_auto_multi.py
tb3py/Surf/surf_auto_multiv1.py
tb3py/Vacancy/JVASP-1002_Si_Si_b.json
tb3py/Vacancy/JVASP-1014_Ta_Ta_a.json
tb3py/Vacancy/JVASP-1020_Tc_Tc_d.json
tb3py/Vacancy/JVASP-1029_Ti_Ti_a.json
tb3py/Vacancy/JVASP-1029_Ti_Ti_d.json
tb3py/Vacancy/JVASP-1050_Y_Y_c.json
tb3py/Vacancy/JVASP-1056_Zn_Zn_c.json
tb3py/Vacancy/JVASP-14601_Sn_Sn_b.json
tb3py/Vacancy/JVASP-14603_As_As_c.json
tb3py/Vacancy/JVASP-14604_Ba_Ba_a.json
tb3py/Vacancy/JVASP-14606_Ag_Ag_a.json
tb3py/Vacancy/JVASP-14612_Zr_Zr_d.json
tb3py/Vacancy/JVASP-14622_Ga_Ga_f.json
tb3py/Vacancy/JVASP-14744_Os_Os_c.json
tb3py/Vacancy/JVASP-14832_Cd_Cd_c.json
tb3py/Vacancy/JVASP-14837_V_V_a.json
tb3py/Vacancy/JVASP-21195_Mo_Mo_a.json
tb3py/Vacancy/JVASP-25104_Cl_Cl_f.json
tb3py/Vacancy/JVASP-25114_K_K_a.json
tb3py/Vacancy/JVASP-25117_Li_Li_a.json
tb3py/Vacancy/JVASP-25117_Li_Li_c.json
tb3py/Vacancy/JVASP-25142_Fe_Fe_c.json
tb3py/Vacancy/JVASP-25144_P_P_f.json
tb3py/Vacancy/JVASP-25180_Ca_Ca_a.json
tb3py/Vacancy/JVASP-25210_Te_Te_a.json
tb3py/Vacancy/JVASP-25250_N_N_f.json
tb3py/Vacancy/JVASP-25273_Hg_Hg_a.json
tb3py/Vacancy/JVASP-25337_Tl_Tl_c.json
tb3py/Vacancy/JVASP-25379_H_H_f.json
tb3py/Vacancy/JVASP-25388_Rb_Rb_c.json
tb3py/Vacancy/JVASP-25407_C_C_b.json
tb3py/Vacancy/JVASP-25407_C_C_c.json
tb3py/Vacancy/JVASP-33718_F_F_f.json
tb3py/Vacancy/JVASP-39_Al17N18_Al_b.json
tb3py/Vacancy/JVASP-7804_Se_Se_b.json
tb3py/Vacancy/JVASP-79561_W_W_a.json
tb3py/Vacancy/JVASP-802_Hf_Hf_d.json
tb3py/Vacancy/JVASP-816_Al_Al_a.json
tb3py/Vacancy/JVASP-825_Au_Au_a.json
tb3py/Vacancy/JVASP-828_B_B_h.json
tb3py/Vacancy/JVASP-834_Be_Be_d.json
tb3py/Vacancy/JVASP-837_Bi_Bi_c.json
tb3py/Vacancy/JVASP-840_Br_Br_f.json
tb3py/Vacancy/JVASP-858_Co_Co_c.json
tb3py/Vacancy/JVASP-861_Cr_Cr_a.json
tb3py/Vacancy/JVASP-867_Cu_Cu_a.json
tb3py/Vacancy/JVASP-890_Ge_Ge_b.json
tb3py/Vacancy/JVASP-895_I_I_f.json
tb3py/Vacancy/JVASP-898_In_In_a.json
tb3py/Vacancy/JVASP-901_Ir_Ir_a.json
tb3py/Vacancy/JVASP-910_La_La_a.json
tb3py/Vacancy/JVASP-910_La_La_c.json
tb3py/Vacancy/JVASP-919_Mg_Mg_c.json
tb3py/Vacancy/JVASP-922_Mn_Mn_a.json
tb3py/Vacancy/JVASP-922_Mn_Mn_c.json
tb3py/Vacancy/JVASP-922_Mn_Mn_g.json
tb3py/Vacancy/JVASP-931_Na_Na_c.json
tb3py/Vacancy/JVASP-934_Nb_Nb_a.json
tb3py/Vacancy/JVASP-943_Ni_Ni_a.json
tb3py/Vacancy/JVASP-949_O_O_i.json
tb3py/Vacancy/JVASP-949_O_O_j.json
tb3py/Vacancy/JVASP-95268_S_S_h.json
tb3py/Vacancy/JVASP-961_Pb_Pb_b.json
tb3py/Vacancy/JVASP-963_Pd_Pd_b.json
tb3py/Vacancy/JVASP-972_Pt_Pt_a.json
tb3py/Vacancy/JVASP-981_Re_Re_c.json
tb3py/Vacancy/JVASP-984_Rh_Rh_b.json
tb3py/Vacancy/JVASP-987_Ru_Ru_c.json
tb3py/Vacancy/JVASP-996_Sc_Sc_c.json
tb3py/Vacancy/chempot.json
tb3py/Vacancy/chempot_maker1.py
tb3py/Vacancy/defects_comparison.csv
tb3py/Vacancy/defects_comparison.py
tb3py/Vacancy/gpu-stats-dgx04-45302.out
tb3py/Vacancy/gpu-stats-dgx04-45303.out
tb3py/Vacancy/gpu-stats-dgx04-45305.out
tb3py/Vacancy/gpu-stats-dgx04-45379.out
tb3py/Vacancy/gpu-stats-dgx04-45498.out
tb3py/Vacancy/job.err
tb3py/Vacancy/job.out
tb3py/Vacancy/l
tb3py/Vacancy/mono_vac2multi-Elements.json
tb3py/Vacancy/out
tb3py/Vacancy/submit_job
tb3py/Vacancy/vac
tb3py/Vacancy/vac.e45299
tb3py/Vacancy/vac.o45299
tb3py/Vacancy/vac_auto_multi.py
tb3py/Vacancy/vac_auto_multiv1.py
tb3py/Vacancy/vactb3.e209191
tb3py/Vacancy/vactb3.o209191
tb3py/examples/JVASP-1002.cif
tb3py/examples/POSCAR
tb3py/tests/__init__.py
tb3py/tests/test_ptop.py