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 1.0 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 (x84-64 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 (https://github.com/molovol/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 (https://www.wxwidgets.org)
MoloVol also provides a REST-API with a web front-end built on-top of the desktop application. Instead of using the desktop front-end, you can deploy it using docker or podman.
To start the container use docker or podman on port 5001 podman run -dt -p 5001:5000/tcp <image>. The web front-end is then available at https://localhost:5001. The default port is 5000. Internally flask is used as an interface to the CLI. You can also pass the CLI arguments in the run command for a short-lived container.
If you wish to report a bug or request a feature go to the project's GitHub: https://github.com/molovol/MoloVol/issues
The development is currently lead by Jasmin B. Maglic and Roy Lavendomme. You may reach us via email through [email protected]