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The objective of this package is the automatization of input creation for the main DFT softwares and connected tools (currently QuantumEspresso, Wannier90, TB2J, WannierTools and SpinW) including automatization of the batch files of your clusters. A tool that provides a workflow with easy access, efficiency and error avoidance for users of DFT.

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DoryeLEsteras/QuantumTools

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Scripts included:

LIBRARIES run_manager DONE

INPUT GENERATION update_optimization DONE
create_run DONE create_qe_template DONE create_smearing_convergence *
create_kp_convergence DONE create_cutoff_convergence DONE
create_bands DONE create_projected DONE create_wannier DONE create_spin_density DONE create_charge_density DONE create_band_alignment DONE create_bader_analysis DONE
create_force_theorem DONE create_u_scan DONE create_Hubbard_convergence (no relax) *
create_Hubbard_scf_calculation * create_sw
create_strain * create_tb2j_calculation * create_wt_template * create_arc_simulator *

OUTPUT MANAGMENT bands_repair DONE polinomials EMPTY energy_method bash tb2j_filter IN PROCESS scf_output_analyser EMPTY wannier90_hamiltonian_reader DONE convergence_checker bash fatbands_filter DONE

PLOTTERS resolved_exchange_strain_u_plotter DONE

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The objective of this package is the automatization of input creation for the main DFT softwares and connected tools (currently QuantumEspresso, Wannier90, TB2J, WannierTools and SpinW) including automatization of the batch files of your clusters. A tool that provides a workflow with easy access, efficiency and error avoidance for users of DFT.

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