.DS_Store
.gitignore
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.ruff.toml
LICENSE
README.md
__init__.py
setup.py
upload_to_pip.sh
examples/COHP/test1D.py
examples/COHP/test2.py
examples/COHP/test_YNO.py
examples/abinit_phonon_unfolding/out_DDB
examples/abinit_phonon_unfolding/sc261.png
examples/abinit_phonon_unfolding/unfold.py
examples/abinit_phonon_unfolding/unfold_example.py
examples/abinit_wannier/POSCAR.vasp
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examples/phonon_unfolding/FORCE_CONSTANTS
examples/phonon_unfolding/POSCAR-001
examples/phonon_unfolding/POSCAR-002
examples/phonon_unfolding/SPOSCAR
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examples/phonon_unfolding/frozenphonon.py
examples/phonon_unfolding/plotphon.py
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pyDFTutils/.DS_Store
pyDFTutils/__init__.py
pyDFTutils.egg-info/PKG-INFO
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pyDFTutils/ase_utils/__init__.py
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pyDFTutils/ase_utils/frozenphonon.py
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pyDFTutils/ase_utils/geometry.py
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pyDFTutils/ase_utils/ioput.py
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pyDFTutils/math/peakdetect.py
pyDFTutils/models/README.md
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pyDFTutils/models/magnon_square_lattice.py
pyDFTutils/multibinit/__init__.py
pyDFTutils/multibinit/mb_spinhist_parser.py
pyDFTutils/perovskite/P21c.cif
pyDFTutils/perovskite/__init__.py
pyDFTutils/perovskite/calc_many.py
pyDFTutils/perovskite/cubic.cif
pyDFTutils/perovskite/cubic_perovskite.py
pyDFTutils/perovskite/frozen_mode.py
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pyDFTutils/perovskite/lattice_factory.py
pyDFTutils/perovskite/mode_detail.txt
pyDFTutils/perovskite/octahedra.py
pyDFTutils/perovskite/perovskite_mode.py
pyDFTutils/perovskite/plotphon.py
pyDFTutils/perovskite/tfactor.py
pyDFTutils/phonon/.plot_phon_nc.py.swp
pyDFTutils/phonon/__init__.py
pyDFTutils/phonon/gen_structures_from_DDB.py
pyDFTutils/phonon/parser.py
pyDFTutils/phonon/plot_abinit_phonon.py
pyDFTutils/phonon/plot_phon_nc.py
pyDFTutils/phonon/plotddbband.py
pyDFTutils/phonon/plotphonopy.py
pyDFTutils/plot/__init__.py
pyDFTutils/plot/wannier_band_plot.py
pyDFTutils/pseudopotential/__init__.py
pyDFTutils/pseudopotential/download_dojo.py
pyDFTutils/pseudopotential/find_pp.py
pyDFTutils/pseudopotential/gen_pp.py
pyDFTutils/queue/__init__.py
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pyDFTutils/queue/nic4.tmpl
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pyDFTutils/siesta/.mysiesta.py.swo
pyDFTutils/siesta/__init__.py
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pyDFTutils/siesta/pdos.py
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pyDFTutils/siesta/siesta_basis.py
pyDFTutils/symmetry/__init__.py
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pyDFTutils/tightbinding/__init__.py
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pyDFTutils/tightbinding/occupations.py
pyDFTutils/unfolding/.DS_Store
pyDFTutils/unfolding/DDB_unfolder.py
pyDFTutils/unfolding/__init__.py
pyDFTutils/unfolding/phonon_unfolder.py
pyDFTutils/unfolding/unfolder.py
pyDFTutils/unfolding/unfolding.zip
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pyDFTutils/unfolding/unfolding/phonon_unfolder.py
pyDFTutils/unfolding/unfolding/unfolder.py
pyDFTutils/vasp/__init__.py
pyDFTutils/vasp/bader.py
pyDFTutils/vasp/myvasp.py
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pyDFTutils/vasp/procar_reader.py
pyDFTutils/vasp/sumdos.py
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pyDFTutils/vasp/vasp_utils.py
pyDFTutils/wannier90/__init__.py
pyDFTutils/wannier90/band_plot.py
pyDFTutils/wannier90/green.py
pyDFTutils/wannier90/move_wannier.py
pyDFTutils/wannier90/pythtb.py
pyDFTutils/wannier90/pythtb_forj.py
pyDFTutils/wannier90/read_ham.py
pyDFTutils/wannier90/wann_green_J.py
pyDFTutils/wannier90/wann_ham.py
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pyDFTutils/wannier90/xyz_read.py
resource/fermi/fermi_gap.py
resource/fermi/fermi_surf.py
resource/phonon_ana/phonana.py
resource/phonon_ana/pyFA/__init__.py
resource/phonon_ana/pyFA/abinit.py
resource/phonon_ana/pyFA/analyse.py
resource/phonon_ana/pyFA/atoms_builder.py
resource/phonon_ana/pyFA/calculate.py
resource/phonon_ana/pyFA/ifc.py
resource/phonon_ana/pyFA/kpoints.py
resource/phonon_ana/pyFA/matrix.py
resource/phonon_ana/pyFA/phonon.py
resource/phonon_ana/pyFA/psp.py
resource/phonon_ana/pyFA/report.py
resource/phonon_ana/pyFA/vasp.py
resource/phonon_ana/pyFA/wannier.py
resource/phonon_ana/pyFA/data/ABO3.csv
resource/phonon_ana/pyFA/data/ONCV_PBEsol_conf.py
resource/phonon_ana/pyFA/data/ONCV_conf.py
resource/phonon_ana/pyFA/data/PBE.txt
resource/phonon_ana/pyFA/data/PBEsol.txt
resource/phonon_ana/pyFA/data/PW.txt
resource/phonon_ana/pyFA/data/__init__.py
resource/phonon_ana/pyFA/data/database.py
resource/phonon_ana/pyFA/data/econf.py
resource/phonon_ana/pyFA/data/electron_configuration.py
resource/phonon_ana/pyFA/data/gen_conf.py
scripts/AFM_parameter.py
scripts/build_supercell.py
scripts/convert_abinit_to_cif.py
scripts/convert_atoms.py
scripts/download_dojo.py
scripts/dump_hist.py
scripts/gen_primitive.py
scripts/get_siesta_bandgap.py
scripts/octainfo.py
scripts/plot_siesta_dos.py
scripts/plotldos.py
scripts/plotpdos.py
scripts/plotphonopy.py
scripts/predict_gap.py
scripts/run_wannier.py
scripts/view_pos_info.py
scripts/xvtovasp.py