├── .DS_Store ├── .gitignore ├── .pre-commit-config.yaml ├── .ruff.toml ├── LICENSE ├── README.md ├── __init__.py ├── examples ├── COHP │ ├── test1D.py │ ├── test2.py │ └── test_YNO.py ├── abinit_phonon_unfolding │ ├── out_DDB │ ├── sc261.png │ ├── unfold.py │ └── unfold_example.py ├── abinit_wannier │ ├── POSCAR.vasp │ └── wannier_example.py ├── phonon_unfolding │ ├── FORCE_CONSTANTS │ ├── POSCAR-001 │ ├── POSCAR-002 │ ├── SPOSCAR │ ├── defrec4.png │ ├── disp.yaml │ ├── eam_me.py │ ├── frozenphonon.py │ └── plotphon.py └── wannier_vasp │ └── BEC_BBB.py ├── pyDFTutils ├── .DS_Store ├── __init__.py ├── abinit │ ├── DDB_reader.py │ ├── __init__.py │ ├── abihist_file.py │ ├── abinit.py │ ├── abinit_io.py │ ├── abinit_reader.py │ ├── dos.py │ ├── myabinit.py │ ├── myabinit_e.py │ ├── myabinit_vca.py │ ├── read_2DE.py │ └── slurmabinit.sh ├── abipy │ ├── .#flow.py │ ├── Perovskite.py │ ├── __init__.py │ ├── abi_poscar.py │ ├── flow.py │ ├── input_utils.py │ ├── pp_finder.py │ └── test.py ├── ase_utils │ ├── __init__.py │ ├── ase_utils.py │ ├── frozenphonon.py │ ├── gen_pp.py │ ├── geometry.py │ ├── get_wyckoff.py │ ├── ioput.py │ ├── kpoints.py │ ├── map_atoms.py │ ├── mcif.py │ ├── refine.py │ ├── spacegroup.py │ └── symbol.py ├── chgnet │ ├── __init__.py │ ├── chgnet_ase.py │ └── tranin_chgnet.py ├── espresso │ ├── Pwscf.py │ ├── __init__.py │ └── qe_pp_finder.py ├── isodistort │ ├── isomode.py │ └── isomode2.py ├── math │ ├── __init__.py │ └── peakdetect.py ├── models │ ├── README.md │ ├── magnon_sq.pdf │ ├── magnon_sq.png │ └── magnon_square_lattice.py ├── multibinit │ ├── __init__.py │ └── mb_spinhist_parser.py ├── perovskite │ ├── P21c.cif │ ├── __init__.py │ ├── calc_many.py │ ├── cubic.cif │ ├── cubic_perovskite.py │ ├── frozen_mode.py │ ├── gen_111.py │ ├── lattice_factory.py │ ├── mode_detail.txt │ ├── octahedra.py │ ├── perovskite_mode.py │ ├── plotphon.py │ └── tfactor.py ├── phonon │ ├── .plot_phon_nc.py.swp │ ├── __init__.py │ ├── gen_structures_from_DDB.py │ ├── parser.py │ ├── plot_abinit_phonon.py │ ├── plot_phon_nc.py │ ├── plotddbband.py │ └── plotphonopy.py ├── plot │ ├── __init__.py │ └── wannier_band_plot.py ├── pseudopotential │ ├── __init__.py │ ├── download_dojo.py │ ├── find_pp.py │ └── gen_pp.py ├── queue │ ├── __init__.py │ ├── commander.py │ ├── nic4.tmpl │ ├── template.py │ └── zenobe.tmpl ├── siesta │ ├── .mysiesta.py.swo │ ├── __init__.py │ ├── eig_parser.py │ ├── flow.py │ ├── mysiesta.py │ ├── pdos.py │ ├── plotdos.py │ ├── read_MDnc.py │ ├── read_MDnc.txt │ └── siesta_basis.py ├── symmetry │ ├── __init__.py │ ├── test.py │ └── view_sym.py ├── tightbinding │ ├── __init__.py │ ├── mypythTB.py │ ├── mytb.py │ └── occupations.py ├── unfolding │ ├── .DS_Store │ ├── DDB_unfolder.py │ ├── __init__.py │ ├── phonon_unfolder.py │ ├── unfolder.py │ ├── unfolding.zip │ └── unfolding │ │ ├── DDB_unfolder.py │ │ ├── phonon_unfolder.py │ │ └── unfolder.py ├── vasp │ ├── __init__.py │ ├── bader.py │ ├── myvasp.py │ ├── plot_potential.py │ ├── procar_reader.py │ ├── sumdos.py │ ├── vasp_dos.py │ ├── vasp_read.py │ └── vasp_utils.py └── wannier90 │ ├── __init__.py │ ├── band_plot.py │ ├── green.py │ ├── move_wannier.py │ ├── pythtb.py │ ├── pythtb_forj.py │ ├── read_ham.py │ ├── wann_green_J.py │ ├── wann_ham.py │ ├── wannier.py │ ├── wannier_TB.py │ ├── wannier_interface.py │ ├── wannier_utils.py │ └── xyz_read.py ├── resource ├── fermi │ ├── fermi_gap.py │ └── fermi_surf.py └── phonon_ana │ ├── phonana.py │ └── pyFA │ ├── __init__.py │ ├── abinit.py │ ├── analyse.py │ ├── atoms_builder.py │ ├── calculate.py │ ├── data │ ├── ABO3.csv │ ├── ONCV_PBEsol_conf.py │ ├── ONCV_conf.py │ ├── PBE.txt │ ├── PBEsol.txt │ ├── PW.txt │ ├── __init__.py │ ├── database.py │ ├── econf.py │ ├── electron_configuration.py │ └── gen_conf.py │ ├── ifc.py │ ├── kpoints.py │ ├── matrix.py │ ├── phonon.py │ ├── psp.py │ ├── report.py │ ├── vasp.py │ └── wannier.py ├── scripts ├── AFM_parameter.py ├── build_supercell.py ├── convert_abinit_to_cif.py ├── convert_atoms.py ├── download_dojo.py ├── dump_hist.py ├── gen_primitive.py ├── get_siesta_bandgap.py ├── octainfo.py ├── plot_siesta_dos.py ├── plotldos.py ├── plotpdos.py ├── plotphonopy.py ├── predict_gap.py ├── run_wannier.py ├── view_pos_info.py └── xvtovasp.py ├── setup.py └── upload_to_pip.sh /.DS_Store: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mailhexu/pyDFTutils/HEAD/.DS_Store -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/mailhexu/pyDFTutils/HEAD/.gitignore -------------------------------------------------------------------------------- /.pre-commit-config.yaml: -------------------------------------------------------------------------------- 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