LICENSE
README.md
pyproject.toml
excitingscripts/__init__.py
excitingscripts/__main__.py
excitingscripts/compare_transition_energies.py
excitingscripts/convert_xml2xsf.py
excitingscripts/free_from_dos.py
excitingscripts.egg-info/PKG-INFO
excitingscripts.egg-info/SOURCES.txt
excitingscripts.egg-info/dependency_links.txt
excitingscripts.egg-info/requires.txt
excitingscripts.egg-info/top_level.txt
excitingscripts/checkfit/__init__.py
excitingscripts/checkfit/__main__.py
excitingscripts/checkfit/checkfit.py
excitingscripts/checkfit/energy_vs_displacement.py
excitingscripts/checkfit/energy_vs_strain.py
excitingscripts/checkfit/energy_vs_volume.py
excitingscripts/checkfit/force_vs_displacement.py
excitingscripts/convert/__init__.py
excitingscripts/convert/__main__.py
excitingscripts/convert/au2invcm.py
excitingscripts/dpg2026/__main__.py
excitingscripts/dpg2026/mock_execute_single.py
excitingscripts/execute/__init__.py
excitingscripts/execute/__main__.py
excitingscripts/execute/convergence_test.py
excitingscripts/execute/diamond_phonon.py
excitingscripts/execute/elastic_strain.py
excitingscripts/execute/monitored.py
excitingscripts/execute/planar_average.py
excitingscripts/execute/single.py
excitingscripts/execute/volume_optimization.py
excitingscripts/lattice/__init__.py
excitingscripts/lattice/__main__.py
excitingscripts/lattice/parameters.py
excitingscripts/optimize/__init__.py
excitingscripts/optimize/__main__.py
excitingscripts/optimize/analyze.py
excitingscripts/optimize/setup.py
excitingscripts/optimize/submit.py
excitingscripts/plot/__init__.py
excitingscripts/plot/__main__.py
excitingscripts/plot/atomforce.py
excitingscripts/plot/band_structure.py
excitingscripts/plot/bbirch.py
excitingscripts/plot/birch.py
excitingscripts/plot/bondlength.py
excitingscripts/plot/centerofmass.py
excitingscripts/plot/checkderiv.py
excitingscripts/plot/compare_vdW.py
excitingscripts/plot/convergence.py
excitingscripts/plot/dos.py
excitingscripts/plot/energy.py
excitingscripts/plot/exciton_weights.py
excitingscripts/plot/files.py
excitingscripts/plot/maxforce.py
excitingscripts/plot/multitask.py
excitingscripts/plot/newbirch.py
excitingscripts/plot/optimized_geometry.py
excitingscripts/plot/pbirch.py
excitingscripts/plot/phonon_anim.py
excitingscripts/plot/poly.py
excitingscripts/plot/relaxdistance.py
excitingscripts/plot/spectra.py
excitingscripts/plot/spintext.py
excitingscripts/plot/status.py
excitingscripts/plot/torque.py
excitingscripts/plot/vinet.py
excitingscripts/plot/volumecurves.py
excitingscripts/setup/__init__.py
excitingscripts/setup/__main__.py
excitingscripts/setup/band_structure.py
excitingscripts/setup/convergence_test.py
excitingscripts/setup/dft_05.py
excitingscripts/setup/diamond_phonon.py
excitingscripts/setup/diamond_phonon_g.py
excitingscripts/setup/diamond_phonon_x.py
excitingscripts/setup/dos_band_structure.py
excitingscripts/setup/elastic_strain.py
excitingscripts/setup/excitingroot.py
excitingscripts/setup/graphene_along_c.py
excitingscripts/setup/interlayer_distance.py
excitingscripts/setup/planar.py
excitingscripts/setup/speciespath.py
excitingscripts/setup/volume_optimization.py
excitingscripts/utils/__init__.py
excitingscripts/utils/utils.py
tests/test_compare_transition_energies.py
tests/test_convert_xml2sf.py
tests/test_free_from_dos.py