MoloVol is a free, cross-platform, scientific software for volume and surface computations of single molecules and crystallographic unit cells.

You are welcome to visit the project's website

With MoloVol we aim to combine an intuitive and easy-to-use user interface with powerful computing algorithms. We want the software to serve a broad range of scientist by being easily accessible on all common platforms.

Version 1.1.1 of MoloVol has now been released. The software will continue to be maintained and actively developed on Windows 10, macOS, Ubuntu, and web.

You can download the current version and older versions under Releases. Installers are available for different operating systems. If you simply want to use MoloVol, then this is the way to go.

For installation on macOS you should download the .dmg file. Opening that file will mount it and open a window containing the application and your system's application folder. To install the application, simply drag it into the application folder.

When opening MoloVol for the first time, a warning may appear saying that the application is from an unknown developer. This is because Apple requires a fee to registered as trusted developer. To get around the warning, you can navigate to your "Applications" folder and find the MoloVol executable. Right-click or control-click the executable and select " Open". You will be prompted with a dialog box where you will need to select "Open" and add MoloVol as an exception. Apple's support website provides a more detailed guide.

On Debian and Ubuntu you should download the .deb file appropriate for your CPU architecture (x86-64 or arm64). Installation should be as simple as opening the file; however, if you run into issues you can also run the installation from the command line.

$ dpkg -i bin/MoloVol_debian_version.deb 

You can find the source code for each release under Releases in a .zip or .tar.gz file. For detailed guides on how to compile the source code yourself, visit the MoloVol wiki. Compiling the code yourself allows you to modify the software for your own purposes or propose changes to the developers and take part in development.

Dependencies needed for compilation:

• Any C++ compiler
• wxWidgets 3.1.5

Instead of using the desktop front-end, you can also use a web interface. MoloVol server provides a REST-API with a web front-end wrapping the MoloVol CLI interface. To launch, first change the FLASK_APP environment variable by executing the command export FLASK_APP=./webserver/app.py from the project's root directory. Then execute flask run. For hosting on a web server check out the next section.

Instead of compiling or running the binaries you can also use a containerized version (for instance using docker or podman) to access the CLI or web interface. To create a container you first need to obtain a Docker image for your operating system.

• One such image for x86 can be found at dockerhub.
• Alternatively, an image can be built locally. Dockerfiles are inside the directory titled 'container'. If you build your image locally, replace bsvogler/molovol in the command below with your local image name.

Running a container:

• For a short-lived container: Pass the CLI arguments in the run command: docker run -it bsvogler/molovol ./launch_headless.sh <yourMolovolArguments>
• To run web application http:https://localhost:80: run docker run -dt --restart=always -p 5000:5000 --name molovol bsvogler/molovol. When not otherwise specified the default port of a flask instance is 5000.

How to update a deployment: docker pull bsvogler/molovol docker stop molovol docker rm molovol docker run ...

To serve it with https you need to put a reverse proxy in front of it, for example using nginx.

If you wish to report a bug or request a feature go to the project's GitHub issue tracker.

The development is currently led by Jasmin B. Maglic and Roy Lavendomme. You may reach us via email through [email protected]