.dockerignore
.gitattributes
.gitignore
Dockerfile
ENV
INSTALL
LICENSE
MANIFEST.in
Package-README.md
Package-license.md
README.md
build.ps1
build.sh
construct.yaml
iMolpro.nsi
iMolpro.py
molpro.icns
pyproject.toml
requirements.txt
.github/workflows/clean-releases.yml
.github/workflows/deploy.yml
.github/workflows/publish-pypi.yml
.github/workflows/tag-latest.yml
malonaldehyde.molpro/.Info.plist.writing_object
malonaldehyde.molpro/.lock
malonaldehyde.molpro/.molpro.rc.lock
malonaldehyde.molpro/Info.plist
malonaldehyde.molpro/malonaldehyde.inp
malonaldehyde.molpro/malonaldehyde.xyz
malonaldehyde.molpro/molpro.rc
malonaldehyde.molpro/initial/malonaldehyde.xyz
malonaldehyde.molpro/run/13.molpro/.Info.plist.writing_object
malonaldehyde.molpro/run/13.molpro/.lock
malonaldehyde.molpro/run/13.molpro/.molpro.rc.lock
malonaldehyde.molpro/run/13.molpro/13.inp
malonaldehyde.molpro/run/13.molpro/13.lock
malonaldehyde.molpro/run/13.molpro/13.log
malonaldehyde.molpro/run/13.molpro/13.out
malonaldehyde.molpro/run/13.molpro/13.stderr
malonaldehyde.molpro/run/13.molpro/13.stdout
malonaldehyde.molpro/run/13.molpro/13.xml
malonaldehyde.molpro/run/13.molpro/Info.plist
malonaldehyde.molpro/run/13.molpro/first.molden
malonaldehyde.molpro/run/13.molpro/malo.molden
malonaldehyde.molpro/run/13.molpro/malonaldehyde.xyz
malonaldehyde.molpro/run/13.molpro/molpro.rc
malonaldehyde.molpro/run/13.molpro/second.molden
src/iMolpro/BasisSelector.py
src/iMolpro/CheckableComboBox.py
src/iMolpro/Chooser.py
src/iMolpro/MenuBar.py
src/iMolpro/OptionsDialog.py
src/iMolpro/ProjectWindow.py
src/iMolpro/QVTKRenderWindowInteractor.py
src/iMolpro/RecentMenu.py
src/iMolpro/RunDirectoryMenu.py
src/iMolpro/SpinComboBox.py
src/iMolpro/WindowManager.py
src/iMolpro/__init__.py
src/iMolpro/__main__.py
src/iMolpro/_paths.py
src/iMolpro/backend.py
src/iMolpro/cli_install.py
src/iMolpro/cli_install_ui.py
src/iMolpro/cube_data.py
src/iMolpro/database.py
src/iMolpro/draggabletabwidget.py
src/iMolpro/help.py
src/iMolpro/project.py
src/iMolpro/pyqt_discover.py
src/iMolpro/settings.py
src/iMolpro/theme.py
src/iMolpro/utilities.py
src/iMolpro/vtk_molecule_widget.py
src/iMolpro.egg-info/PKG-INFO
src/iMolpro.egg-info/SOURCES.txt
src/iMolpro.egg-info/dependency_links.txt
src/iMolpro.egg-info/entry_points.txt
src/iMolpro.egg-info/requires.txt
src/iMolpro.egg-info/scm_file_list.json
src/iMolpro.egg-info/scm_version.json
src/iMolpro.egg-info/top_level.txt
src/iMolpro/data/Molpro_Logo_Molpro_Quantum_Chemistry_Software.png
src/iMolpro/data/README.md
src/iMolpro/data/doc/INSTALL_macOS_binary.md
src/iMolpro/data/doc/ProjectWindow.png
src/iMolpro/data/doc/ProjectWindow2.png
src/iMolpro/data/doc/ProjectWindow3.png
src/iMolpro/data/doc/backends.md
src/iMolpro/data/doc/chooser.png
src/iMolpro/data/doc/display.md
src/iMolpro/data/doc/example.md
src/iMolpro/data/doc/runs.md
tests/EditFile_test.py
tests/test_backend.py
tests/test_cli_install.py
tests/test_utilities.py