QMolView is an application for viewing molecular xyz, cml and Molden Normal Mode files. Supported platforms are Linux and Windows 10 or later. Example files are included in the extras folder. Molden Normal Mode files can be generated with PSI4 https://psicode.org/ and hfscf https://github.com/AlexB67/hfscf.

Consult the manual in the extras/doc folder for more details.

Ready made installers for windows and Linux flatpak will be available soon. For now the only option is to build from source.

The following packages are required:

• cmake
• Qt 5.15 or greater, but less than 6.0.0.
• The following Qt5 components
  • 3DExtras
  • 3DRender
  • 3DCore
  • Widgets
  • Charts
• GNU C++ compiler Supporting the C++17 standard.
• Git, to clone the repository.

Install the above packages. To compile and build the application in a terminal issue the commands:

git clone https://github.com/AlexB67/QMolview.git
cd QMolview
mkdir build
cd build
cmake ..
make -j

Out of source tree builds work also if preferred.

Installations is not required. You can run the application directly from the build directory with the cammand

cd to_build_dir # path to your build directory
src/qmolview

Should you wish to install the application run the commands

cd to_build_dir # path to your build directory
sudo make install

The application can then be found in the Application list as "QMolView".

To remove the application run the commands

cd to_build_dir # path to your build directory
sudo xargs rm < install_manifest.txt

The benefit is that local libraries do not have to be installed, only flatpak sdks, which is easily done. The commands are also universal and work on all Linux distributions offering flatpak support.

You must have flatpak-builder and flatpak tools installed, and a compiler. The following packages are required (Note that if the hollowing Sdks are already installed, you'll be told and may skip that step, this is likely if you are already running KDE flatpaks). In the terminal type

flatpak install org.kde.sdk/5.15-21.08
flatpak install org.kde.platform/5.15-21.08

Say yes when prompted. The first download contains everything needed to compile the project. Assuming the git repo you downloaded is in MyProjects/QMolview, build the flatpak as follows where the current directory is MyProjects.

flatpak-builder ./flatpak --verbose QMolview/org.physchem.qmolview.json
flatpak-builder --install --force-clean --user ./flatpak QMolview/org.physchem.qmolview.json

clean up with

rm -rf flatpak          # be careful that you are in the right folder !
rm -rf .flatpak-builder # be careful that you are in the right folder !

QMolview is now installed and visible in the application menu of your desktop, but only available for the current user. Consult the manual for more details. Uninstall with the command

flatpak uninstall org.physchem.qmolview

Perform a Qt installation using the Qt installer at https://www.qt.io/download

Install the MinGW compiler and the following components:

• Qt 5.15 or greater, but less than 6.0.0.
• The following Qt5 components
  • Qt3D
  • Widgets
  • Charts
  • Development tools Qt Creator

Use git to clone the repository or download the source tarball. The source code can then be imported as a CMake project in Qt Creator or vscode, or any IDE of your choice with CMake support.

Perform a build from within Qt Creator.

Consult the Qt website how to deploy a standalone application using windeployqt.