.gitignore
.gitlab-ci.yml
COMPILATION.md
LICENSE
README.md
build.sh
environment.yml
meta.yaml
pyproject.toml
setup.py
testversion.py
.vscode/settings.json
docs/Makefile
docs/conf.py
docs/index.rst
docs/installation.rst
docs/make.bat
docs/_static/img/favicon.ico
docs/_static/img/quantumsculpt_logo_128px.png
docs/_static/img/quantumsculpt_logo_512px.png
docs/_static/img/cohp/cohp00.png
docs/_static/img/cohp/cohp01.png
docs/_static/img/cohp/cohp02.png
docs/_static/img/cohp/cohp03.png
docs/_static/img/dos/dos00.png
docs/_static/img/dos/dos01.png
docs/_static/img/dos/dos01b.png
docs/_static/img/dos/dos02.png
docs/_static/img/dos/dos03.png
docs/_static/img/dos_and_cohp/dos_and_cohp_bargraphs.png
docs/_static/img/dos_and_cohp/dos_and_cohp_plots.png
docs/_static/img/orbitals/co_isosurfaces.jpg
docs/_static/img/orbitals/hco_isosurfaces_spin_polarized.jpg
docs/_static/img/wavecar/co_contour_plots.png
docs/_static/img/wavecar/wavecar00.png
docs/_static/img/wavecar/wavecar01.png
docs/api/cohp.rst
docs/api/dos.rst
docs/api/index.rst
docs/api/quantumsculpt.rst
docs/api/wavecar.rst
docs/background/index.rst
docs/background/wavecar_organization.rst
docs/user_guide/cohp_analysis.rst
docs/user_guide/combining_dos_and_cohp.rst
docs/user_guide/dos_analysis.rst
docs/user_guide/index.rst
docs/user_guide/plotting.rst
docs/user_guide/wavefile_analysis.rst
examples/.gitignore
examples/blender.py
examples/blender_coh.py
examples/cohp.py
examples/dataset_xianxuan.py
examples/dataset_xianxuan_co.py
examples/wavecar.py
examples/cohp/cohp00.py
examples/cohp/cohp01.py
examples/cohp/cohp02.py
examples/cohp/cohp03.py
examples/colors/colors.png
examples/colors/listcolors.py
examples/dos/dos_00.py
examples/dos/dos_00b.py
examples/dos/dos_01.py
examples/dos/dos_02.py
examples/dos/dos_03.py
examples/dos/dos_collection.py
examples/dos/dos_curve_fitting.py
examples/dos/dos_decomposition.py
examples/dos/dos_hco.py
examples/dos/dos_manual_integration.py
examples/dos_and_cohp/co_Co0001.py
examples/wavecar/blender00.py
examples/wavecar/blender01.py
examples/wavecar/wavecar00.py
examples/wavecar/wavecar01.py
examples/wavecar/wavecar02.py
quantumsculpt/__init__.py
quantumsculpt/_version.py
quantumsculpt/blenderrender.py
quantumsculpt/cohp.py
quantumsculpt/colors.py
quantumsculpt/constants.py
quantumsculpt/dos.py
quantumsculpt/wavecar.py
quantumsculpt.egg-info/PKG-INFO
quantumsculpt.egg-info/SOURCES.txt
quantumsculpt.egg-info/dependency_links.txt
quantumsculpt.egg-info/not-zip-safe
quantumsculpt.egg-info/requires.txt
quantumsculpt.egg-info/top_level.txt
quantumsculpt/blender/blender_render_molecule.py
quantumsculpt/featurefinder/__init__.py
quantumsculpt/featurefinder/peakfeatures.py
quantumsculpt/plotting/__init__.py
quantumsculpt/plotting/cohpplotting.py
quantumsculpt/plotting/dosplotting.py
quantumsculpt/plotting/integration.py
quantumsculpt/plotting/plotdecorators.py
samples/CO_Co0001_hcp/COHPCAR.lobster
samples/CO_Co0001_hcp/DOSCAR.lobster
samples/carbonmonoxide_gasphase/b3lyp/COHPCAR.lobster
samples/carbonmonoxide_gasphase/b3lyp/CONTCAR
samples/carbonmonoxide_gasphase/b3lyp/DOSCAR.lobster
samples/carbonmonoxide_gasphase/b3lyp/EIGENVAL
samples/carbonmonoxide_gasphase/b3lyp/WAVECAR
samples/carbonmonoxide_gasphase/hse06/COHPCAR.lobster
samples/carbonmonoxide_gasphase/hse06/CONTCAR
samples/carbonmonoxide_gasphase/hse06/DOSCAR.lobster
samples/carbonmonoxide_gasphase/hse06/EIGENVAL
samples/carbonmonoxide_gasphase/hse06/WAVECAR
samples/carbonmonoxide_gasphase/pbe/COHPCAR.lobster
samples/carbonmonoxide_gasphase/pbe/CONTCAR
samples/carbonmonoxide_gasphase/pbe/DOSCAR.lobster
samples/carbonmonoxide_gasphase/pbe/EIGENVAL
samples/carbonmonoxide_gasphase/pbe/WAVECAR
samples/hco_gasphase/COHPCAR.lobster
samples/hco_gasphase/CONTCAR
samples/hco_gasphase/DOSCAR.lobster
samples/hco_gasphase/DOSCAR2.lobster
samples/hco_gasphase/EIGENVAL
samples/hco_gasphase/WAVECAR
tests/test_cohp.py
tests/test_dos.py
tests/test_dosplotting.py
tests/test_wavecar.py