albalu / dekode Public

dekode is a wrokflow to run necessary DFT jobs (via VASP) for aMoBT calculations.

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Name		Name	Last commit message	Last commit date
Latest commit History 57 Commits
KPOINTS_generator_for_aMoBT.m		KPOINTS_generator_for_aMoBT.m
LICENSE		LICENSE
MIKECAR		MIKECAR
README.md		README.md
analyze_TCOs.py		analyze_TCOs.py
calc_def_potential.py		calc_def_potential.py
check-and-run-deform-parts.py		check-and-run-deform-parts.py
check_all.py		check_all.py
check_list.py		check_list.py
collect_all.py		collect_all.py
collect_defect_energy.py		collect_defect_energy.py
dekode.py		dekode.py
find_DOS_peaks.py		find_DOS_peaks.py
find_eval_eband.m		find_eval_eband.m
find_eval_eband_soc.m		find_eval_eband_soc.m
make_defect_calculations_input.py		make_defect_calculations_input.py
partita.sh		partita.sh
plot.py		plot.py
plot_BSDOS.py		plot_BSDOS.py
plot_all.py		plot_all.py
plot_bandstructure2.m		plot_bandstructure2.m
plot_bs.py		plot_bs.py
print_ENERGY_INFO_def.py		print_ENERGY_INFO_def.py
run_AMSET_from_m-ID.py		run_AMSET_from_m-ID.py
run_aMoBT.py		run_aMoBT.py
run_dekode_for.py		run_dekode_for.py
sort_TCO_data.py		sort_TCO_data.py
submit_run_dekode.sh		submit_run_dekode.sh
test_dek.py		test_dek.py
update_TCO_mongo.py		update_TCO_mongo.py
vasp-ib2.csh		vasp-ib2.csh