.gitignore
LICENSE
README.md
pyproject.toml
requirements.txt
.github/workflows/publish.yml
Devs/Dev.BN.ipynb
Devs/Dev.B_striped-Relax.ipynb
Devs/Dev.B_striped.ipynb
Devs/Dev.TiSe2.ipynb
Devs/Dev.UTe2.ipynb
Devs/NbSe2.py
Devs/NbSe2.sh
Pseudopotentials/PBE/US/Mn.UPF
Pseudopotentials/PBE/US/Te.UPF
Pseudopotentials/PBE/US/SOC/Mn.UPF
Pseudopotentials/PBE/US/SOC/Te.UPF
Pseudopotentials/PBESOL/US/Si.UPF
Remotes/job.py
Remotes/job_UTe3.py
Remotes/job_gpu.py
Remotes/run-gpu.sh
Remotes/run.sh
Remotes/run_UTe3.sh
Research/2D_Materials/Notebooks/B_striped.py
Research/2D_Materials/Notebooks/B_striped.sh
Research/2D_Materials/Notebooks/Dev.BN.ipynb
Research/2D_Materials/Notebooks/Dev.B_striped-Relax.ipynb
Research/2D_Materials/Notebooks/Dev.B_striped.ipynb
Research/2D_Materials/Notebooks/Dev.B_striped_script.ipynb
Research/2D_Materials/Notebooks/Dev.TiSe2.ipynb
Research/2D_Materials/Notebooks/TiSe2.py
Research/2D_Materials/Notebooks/TiSe2.sh
Research/2D_Materials/Notebooks/TiSe2_gpu.py
Research/2D_Materials/Notebooks/TiSe2_gpu.sh
Research/2D_Materials/PP/PBE/US/B.UPF
Research/2D_Materials/PP/PBE/US/N.UPF
Research/2D_Materials/PP/PBE/US/Nb.UPF
Research/2D_Materials/PP/PBE/US/P.UPF
Research/2D_Materials/PP/PBE/US/Se.UPF
Research/2D_Materials/PP/PBE/US/Ti.UPF
Research/2D_Materials/Structure/B.poscar
Research/2D_Materials/Structure/BN.poscar
Research/2D_Materials/Structure/B_striped.poscar
Research/2D_Materials/Structure/C.poscar
Research/2D_Materials/Structure/NbSe2.poscar
Research/2D_Materials/Structure/P.poscar
Research/2D_Materials/Structure/TiSe2.poscar
Research/UTe2/UTe2.ipynb
Research/UTe2/UTe2.poscar
Research/UTe2/PAW/Te.UPF
Research/UTe2/PAW/U.UPF
Research/UTe2/PAW/REL/Te.UPF
Research/UTe2/PAW/REL/U.UPF
Research/UTe2/US/Te.UPF
Research/UTe2/US/U.UPF
Research/UTe2/US/REL/Te.UPF
Research/UTe2/US/REL/U.UPF
Structures/MnTe.poscar
TODO/3D_Cell.ipynb
TODO/BP.ipynb
TODO/Dev.Launcher.ipynb
TODO/Dev.ipynb
TODO/Dev.wanier.ipynb
TODO/FeO.ipynb
TODO/MaterialsProject.ipynb
TODO/MnPS3-yaml.ipynb
TODO/MnPS3.ipynb
TODO/NbSe2.ipynb
TODO/Notebook.ipynb
TODO/Si_parameter_test.ipynb
TODO/Wannier.ipynb
TODO/manifest.yaml
TODO/plot.ipynb
TODO/test.ipynb
TODO/database/Materials/C/C.UPF
TODO/database/Materials/C/C.poscar
TODO/database/pseudos/PBE/US/B.UPF
TODO/database/pseudos/PBE/US/C.UPF
TODO/database/pseudos/PBE/US/N.UPF
TODO/database/pseudos/PBE/US/Nb.UPF
TODO/database/pseudos/PBE/US/P.UPF
TODO/database/pseudos/PBE/US/Se.UPF
TODO/database/pseudos/PBE/US/Ti.UPF
TODO/database/structures/2D/B.poscar
TODO/database/structures/2D/BN.poscar
TODO/database/structures/2D/B_striped.poscar
TODO/database/structures/2D/C.poscar
TODO/database/structures/2D/NbSe2.poscar
TODO/database/structures/2D/P.poscar
TODO/database/structures/2D/TiSe2.poscar
Tutorials/1-Si-Band.ipynb
Tutorials/10-C-Wannier.ipynb
Tutorials/2-Si-DOS.ipynb
Tutorials/3-Si-PDOS.ipynb
Tutorials/4-Si-KDOS.ipynb
Tutorials/5-Al-PDOS.ipynb
Tutorials/6-Fe-Band.ipynb
Tutorials/7-Fe-DOS.ipynb
Tutorials/8-C-Band.ipynb
Tutorials/9-C-Phonon.ipynb
Tutorials/Structures/Al.poscar
Tutorials/Structures/C.poscar
Tutorials/Structures/Fe.poscar
Tutorials/Structures/MnPS3.poscar
Tutorials/Structures/NbSe2.poscar
Tutorials/Structures/Si.poscar
Tutorials/pseudos/NC/Al.UPF
Tutorials/pseudos/NC/C.UPF
Tutorials/pseudos/NC/Nb.UPF
Tutorials/pseudos/NC/Se.UPF
Tutorials/pseudos/NC/Si.UPF
Tutorials/pseudos/US/Al.UPF
Tutorials/pseudos/US/Co.UPF
Tutorials/pseudos/US/Fe.UPF
Tutorials/pseudos/US/Mn.UPF
Tutorials/pseudos/US/O.UPF
Tutorials/pseudos/US/P.UPF
Tutorials/pseudos/US/S.UPF
Tutorials/pseudos/US/Si.UPF
Tutorials/pseudos/US/Te.UPF
Tutorials/pseudos/US/U.UPF
Tutorials/pseudos/US/REL/O.UPF
Tutorials/pseudos/US/REL/Te.UPF
Tutorials/pseudos/US/REL/U.UPF
src/esma/__init__.py
src/esma/adiabatic.sh
src/esma/checks.py
src/esma/compute.py
src/esma/export.py
src/esma/generate.py
src/esma/kpoints.py
src/esma/ph.py
src/esma/ph_plot.py
src/esma/plot_band.py
src/esma/plot_sigma_energy.py
src/esma/plots.py
src/esma/project.py
src/esma/reads.py
src/esma/remote.py
src/esma/run.py
src/esma/scaffold.py
src/esma/slurm.py
src/esma/structure.py
src/esma/utils.py
src/esma.egg-info/PKG-INFO
src/esma.egg-info/SOURCES.txt
src/esma.egg-info/dependency_links.txt
src/esma.egg-info/requires.txt
src/esma.egg-info/top_level.txt
src/esma/commands/wannier_stack.py
src/esma/configs/config.py
src/esma/configs/default.json
src/esma/inputs/generic.py
src/esma/inputs/matdyn.py
src/esma/inputs/plotband.py
src/esma/inputs/pw.py
src/esma/inputs/pw2wannier90.py
src/esma/inputs/wannier90.py
src/esma/inputs/writes.py
src/esma/seekpath/__init__.py
src/esma/seekpath/getpaths.py
src/esma/seekpath/util.py
src/esma/seekpath/brillouinzone/__init__.py
src/esma/seekpath/brillouinzone/brillouinzone.py
src/esma/seekpath/hpkot/__init__.py
src/esma/seekpath/hpkot/spg_db.py
src/esma/seekpath/hpkot/spg_mapping.py
src/esma/seekpath/hpkot/tools.py
src/esma/seekpath/hpkot/band_path_data/aP2/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/aP2/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/aP2/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/aP2/path.txt
src/esma/seekpath/hpkot/band_path_data/aP2/points.txt
src/esma/seekpath/hpkot/band_path_data/aP3/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/aP3/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/aP3/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/aP3/path.txt
src/esma/seekpath/hpkot/band_path_data/aP3/points.txt
src/esma/seekpath/hpkot/band_path_data/cF1/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/cF1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/cF1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/cF1/path.txt
src/esma/seekpath/hpkot/band_path_data/cF1/points.txt
src/esma/seekpath/hpkot/band_path_data/cF2/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/cF2/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/cF2/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/cF2/path.txt
src/esma/seekpath/hpkot/band_path_data/cF2/points.txt
src/esma/seekpath/hpkot/band_path_data/cI1/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/cI1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/cI1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/cI1/path.txt
src/esma/seekpath/hpkot/band_path_data/cI1/points.txt
src/esma/seekpath/hpkot/band_path_data/cP1/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/cP1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/cP1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/cP1/path.txt
src/esma/seekpath/hpkot/band_path_data/cP1/points.txt
src/esma/seekpath/hpkot/band_path_data/cP2/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/cP2/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/cP2/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/cP2/path.txt
src/esma/seekpath/hpkot/band_path_data/cP2/points.txt
src/esma/seekpath/hpkot/band_path_data/hP1/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/hP1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/hP1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/hP1/path.txt
src/esma/seekpath/hpkot/band_path_data/hP1/points.txt
src/esma/seekpath/hpkot/band_path_data/hP2/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/hP2/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/hP2/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/hP2/path.txt
src/esma/seekpath/hpkot/band_path_data/hP2/points.txt
src/esma/seekpath/hpkot/band_path_data/hR1/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/hR1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/hR1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/hR1/path.txt
src/esma/seekpath/hpkot/band_path_data/hR1/points.txt
src/esma/seekpath/hpkot/band_path_data/hR2/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/hR2/POSCAR_inversion_alternate
src/esma/seekpath/hpkot/band_path_data/hR2/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/hR2/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/hR2/path.txt
src/esma/seekpath/hpkot/band_path_data/hR2/points.txt
src/esma/seekpath/hpkot/band_path_data/mC1/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/mC1/POSCAR_inversion_alternate
src/esma/seekpath/hpkot/band_path_data/mC1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/mC1/POSCAR_noinversion_alternate
src/esma/seekpath/hpkot/band_path_data/mC1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/mC1/path.txt
src/esma/seekpath/hpkot/band_path_data/mC1/points.txt
src/esma/seekpath/hpkot/band_path_data/mC2/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/mC2/POSCAR_inversion_alternate
src/esma/seekpath/hpkot/band_path_data/mC2/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/mC2/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/mC2/path.txt
src/esma/seekpath/hpkot/band_path_data/mC2/points.txt
src/esma/seekpath/hpkot/band_path_data/mC3/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/mC3/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/mC3/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/mC3/path.txt
src/esma/seekpath/hpkot/band_path_data/mC3/points.txt
src/esma/seekpath/hpkot/band_path_data/mP1/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/mP1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/mP1/POSCAR_noinversion_alternate
src/esma/seekpath/hpkot/band_path_data/mP1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/mP1/path.txt
src/esma/seekpath/hpkot/band_path_data/mP1/points.txt
src/esma/seekpath/hpkot/band_path_data/oA1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/oA1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/oA1/path.txt
src/esma/seekpath/hpkot/band_path_data/oA1/points.txt
src/esma/seekpath/hpkot/band_path_data/oA2/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/oA2/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/oA2/path.txt
src/esma/seekpath/hpkot/band_path_data/oA2/points.txt
src/esma/seekpath/hpkot/band_path_data/oC1/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/oC1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/oC1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/oC1/path.txt
src/esma/seekpath/hpkot/band_path_data/oC1/points.txt
src/esma/seekpath/hpkot/band_path_data/oC2/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/oC2/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/oC2/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/oC2/path.txt
src/esma/seekpath/hpkot/band_path_data/oC2/points.txt
src/esma/seekpath/hpkot/band_path_data/oF1/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/oF1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/oF1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/oF1/path.txt
src/esma/seekpath/hpkot/band_path_data/oF1/points.txt
src/esma/seekpath/hpkot/band_path_data/oF2/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/oF2/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/oF2/path.txt
src/esma/seekpath/hpkot/band_path_data/oF2/points.txt
src/esma/seekpath/hpkot/band_path_data/oF3/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/oF3/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/oF3/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/oF3/path.txt
src/esma/seekpath/hpkot/band_path_data/oF3/points.txt
src/esma/seekpath/hpkot/band_path_data/oI1/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/oI1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/oI1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/oI1/path.txt
src/esma/seekpath/hpkot/band_path_data/oI1/points.txt
src/esma/seekpath/hpkot/band_path_data/oI2/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/oI2/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/oI2/path.txt
src/esma/seekpath/hpkot/band_path_data/oI2/points.txt
src/esma/seekpath/hpkot/band_path_data/oI3/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/oI3/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/oI3/POSCAR_noinversion_alternate
src/esma/seekpath/hpkot/band_path_data/oI3/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/oI3/path.txt
src/esma/seekpath/hpkot/band_path_data/oI3/points.txt
src/esma/seekpath/hpkot/band_path_data/oP1/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/oP1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/oP1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/oP1/path.txt
src/esma/seekpath/hpkot/band_path_data/oP1/points.txt
src/esma/seekpath/hpkot/band_path_data/tI1/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/tI1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/tI1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/tI1/path.txt
src/esma/seekpath/hpkot/band_path_data/tI1/points.txt
src/esma/seekpath/hpkot/band_path_data/tI2/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/tI2/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/tI2/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/tI2/path.txt
src/esma/seekpath/hpkot/band_path_data/tI2/points.txt
src/esma/seekpath/hpkot/band_path_data/tP1/POSCAR_inversion
src/esma/seekpath/hpkot/band_path_data/tP1/POSCAR_noinversion
src/esma/seekpath/hpkot/band_path_data/tP1/k_vector_parameters.txt
src/esma/seekpath/hpkot/band_path_data/tP1/path.txt
src/esma/seekpath/hpkot/band_path_data/tP1/points.txt